La7SmCo5Cu3O20
High-Entropy Materials HEAMP-ID: mp-1076880 · Space group: P1 (#1)
Basic Information
Formula
La7SmCo5Cu3O20
MP-ID
mp-1076880
Elements
5
Sites
144
Density
6.4638
g/cm³
Volume
1,981.18
ų
Cell a
10.7788
Å
Cell b
11.3891
Å
Cell c
17.9338
Å
α Angle
108.45
°
β Angle
107.46
°
γ Angle
89.99
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.96 | 8.0693 | 31.7 | (0,0,2) |
| 22.03 | 4.0346 | 20.7 | (0,0,4) |
| 22.72 | 3.9145 | 27.8 | (2,2,-2) |
| 22.72 | 3.9141 | 27.8 | (2,-2,0) |
| 22.73 | 3.9128 | 6.1 | (0,2,2) |
| 22.75 | 3.9082 | 7.3 | (0,2,-4) |
| 25.28 | 3.5237 | 1.7 | (2,2,0) |
| 25.29 | 3.5222 | 1.6 | (2,-2,-2) |
| 25.29 | 3.5211 | 1.9 | (2,-2,2) |
| 25.30 | 3.5203 | 1.8 | (2,2,-4) |
| 31.42 | 2.8473 | 97.6 | (0,4,-2) |
| 31.83 | 2.8112 | 84.1 | (2,2,2) |
| 31.85 | 2.8099 | 84.3 | (2,-2,-4) |
| 31.85 | 2.8094 | 3.9 | (0,2,4) |
| 31.86 | 2.8088 | 81.7 | (2,-2,4) |
| 31.87 | 2.8078 | 82.0 | (2,2,-6) |
| 31.89 | 2.8066 | 4.1 | (0,2,-6) |
| 33.25 | 2.6947 | 100.0 | (4,0,-2) |
| 33.31 | 2.6898 | 5.8 | (0,0,6) |
| 36.10 | 2.4881 | 1.6 | (2,4,-2) |
| 36.11 | 2.4876 | 1.6 | (2,-4,0) |
| 36.11 | 2.4871 | 1.8 | (2,4,-4) |
| 36.12 | 2.4871 | 1.8 | (2,-4,2) |
| 38.68 | 2.3276 | 13.2 | (0,4,2) |
Energy Properties
Formation Energy/atom
-2.33652
eV/atom
Energy/atom
-7.50860
eV/atom
Energy above Hull
0.3286
eV/atom
Uncorrected Energy
-6.8994
eV/atom
Volume/atom
13.76
ų
c/a Ratio
1.6638
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.1767
μB
Mag. Ordering
FiM
Mag. Sites
20
Magnetization/Volume
0.000090
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2258
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1910
J/mol·K
Ω Parameter
1.9532
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.255%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9993
smaller = more stable mixing
VEC
5.139
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.436
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7616
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076880
Reference Citation
The crystal structure and related material properties of La7SmCo5Cu3O20 were obtained from the Materials Project database (MP-ID: mp-1076880, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_La7SmCo5Cu3O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77879440
_cell_length_b 11.38913203
_cell_length_c 17.93377248
_cell_angle_alpha 108.45233145
_cell_angle_beta 107.46069667
_cell_angle_gamma 89.99340018
_symmetry_Int_Tables_number 1
_chemical_formula_structural La7SmCo5Cu3O20
_chemical_formula_sum 'La28 Sm4 Co20 Cu12 O80'
_cell_volume 1981.17907407
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.30187600 0.06436700 0.11140700 1.0
La La1 1 0.30713000 0.06342800 0.60951400 1.0
La La2 1 0.30609100 0.56749200 0.61193500 1.0
La La3 1 0.80483500 0.06497300 0.61041700 1.0
La La4 1 0.80587100 0.56761800 0.11138400 1.0
La La5 1 0.80700000 0.56707400 0.61228300 1.0
La La6 1 0.19431000 0.43337500 0.38843500 1.0
La La7 1 0.19294300 0.43568800 0.89033600 1.0
La La8 1 0.19812200 0.93346700 0.38672900 1.0
La La9 1 0.19399100 0.93374400 0.88883200 1.0
La La10 1 0.69378900 0.43501600 0.38868000 1.0
La La11 1 0.69337000 0.93277200 0.38836700 1.0
La La12 1 0.69465600 0.93373000 0.88895700 1.0
La La13 1 0.05390900 0.29528400 0.11169400 1.0
La La14 1 0.05755600 0.29604900 0.61011700 1.0
La La15 1 0.05588400 0.79623900 0.61213100 1.0
La La16 1 0.55916600 0.29425300 0.11124600 1.0
La La17 1 0.55909300 0.29750100 0.61270600 1.0
La La18 1 0.55331000 0.79704000 0.11243500 1.0
La La19 1 0.55683900 0.79485700 0.61183300 1.0
La La20 1 0.44783300 0.20488700 0.38850500 1.0
La La21 1 0.44907900 0.20610700 0.88882900 1.0
La La22 1 0.44292300 0.70263800 0.38597500 1.0
La La23 1 0.44468200 0.70320000 0.88853800 1.0
La La24 1 0.94590000 0.20303700 0.38713400 1.0
La La25 1 0.94261400 0.20566900 0.88892700 1.0
La La26 1 0.94397600 0.70369400 0.38786200 1.0
La La27 1 0.94396300 0.70291600 0.88899400 1.0
Sm Sm28 1 0.29956800 0.56886100 0.10855200 1.0
Sm Sm29 1 0.80277600 0.06674100 0.10939200 1.0
Sm Sm30 1 0.69328400 0.43317900 0.89184500 1.0
Sm Sm31 1 0.05389700 0.79252500 0.11017000 1.0
Co Co32 1 0.00400600 0.99792700 0.49798200 1.0
Co Co33 1 0.25548500 0.25134700 0.00144200 1.0
Co Co34 1 0.25544300 0.25015600 0.49968100 1.0
Co Co35 1 0.75461400 0.25056000 0.49991200 1.0
Co Co36 1 0.10541400 0.09393100 0.25037500 1.0
Co Co37 1 0.10908800 0.09793700 0.75098000 1.0
Co Co38 1 0.10926500 0.59532000 0.24836400 1.0
Co Co39 1 0.10898200 0.59338900 0.75077300 1.0
Co Co40 1 0.61106000 0.09584500 0.25162400 1.0
Co Co41 1 0.60858000 0.09725900 0.75090100 1.0
Co Co42 1 0.60463100 0.59399000 0.24770100 1.0
Co Co43 1 0.60976300 0.59415000 0.75216600 1.0
Co Co44 1 0.35558700 0.40417700 0.24509000 1.0
Co Co45 1 0.35878100 0.40292700 0.74817800 1.0
Co Co46 1 0.35489500 0.90312900 0.24773800 1.0
Co Co47 1 0.35916000 0.90607600 0.75060900 1.0
Co Co48 1 0.85763300 0.40382100 0.24883100 1.0
Co Co49 1 0.85498400 0.40319200 0.74899100 1.0
Co Co50 1 0.86061000 0.90577800 0.25020700 1.0
Co Co51 1 0.85903400 0.90624300 0.75098800 1.0
Cu Cu52 1 0.00270200 0.99924400 0.00220800 1.0
Cu Cu53 1 0.00179400 0.50079700 0.00063200 1.0
Cu Cu54 1 0.00288700 0.50051600 0.49928900 1.0
Cu Cu55 1 0.50355700 0.00002800 0.00092800 1.0
Cu Cu56 1 0.50352900 0.99903800 0.49980900 1.0
Cu Cu57 1 0.50323300 0.50161100 0.00119200 1.0
Cu Cu58 1 0.50307900 0.50099100 0.49992600 1.0
Cu Cu59 1 0.25264700 0.75100500 0.00118200 1.0
Cu Cu60 1 0.25298500 0.74861100 0.49887600 1.0
Cu Cu61 1 0.75338800 0.24964600 0.00035000 1.0
Cu Cu62 1 0.75354200 0.75100900 0.00160500 1.0
Cu Cu63 1 0.75214800 0.74874600 0.49904500 1.0
O O64 1 0.12082000 0.11907400 0.48430700 1.0
O O65 1 0.11777700 0.11874700 0.98592400 1.0
O O66 1 0.11980300 0.62025200 0.48655500 1.0
O O67 1 0.12055800 0.62336100 0.99093600 1.0
O O68 1 0.61979600 0.11928600 0.48654100 1.0
O O69 1 0.62229700 0.12088900 0.98947200 1.0
O O70 1 0.62023700 0.62086200 0.48670700 1.0
O O71 1 0.61997000 0.61758400 0.98416200 1.0
O O72 1 0.13461300 0.38478900 0.01599000 1.0
O O73 1 0.13301600 0.38097900 0.51307400 1.0
O O74 1 0.13174000 0.87838000 0.01741700 1.0
O O75 1 0.13753500 0.87911600 0.51575400 1.0
O O76 1 0.63173600 0.37813800 0.00972000 1.0
O O77 1 0.63243000 0.38069000 0.51260200 1.0
O O78 1 0.63684300 0.88363000 0.01713600 1.0
O O79 1 0.63238600 0.87832300 0.51181100 1.0
O O80 1 0.37184100 0.11441900 0.48617300 1.0
O O81 1 0.37209900 0.11498400 0.98559400 1.0
O O82 1 0.36989400 0.61644400 0.48660300 1.0
O O83 1 0.36955300 0.61640500 0.98931500 1.0
O O84 1 0.87030400 0.11576000 0.48504200 1.0
O O85 1 0.86961900 0.11475000 0.99038600 1.0
O O86 1 0.87098500 0.61662200 0.48722000 1.0
O O87 1 0.86778300 0.61342400 0.98540000 1.0
O O88 1 0.38517500 0.39058500 0.01747200 1.0
O O89 1 0.38501200 0.38490900 0.51281600 1.0
O O90 1 0.38217400 0.88421200 0.01242300 1.0
O O91 1 0.38332600 0.88212100 0.51121800 1.0
O O92 1 0.87955500 0.38334900 0.00948500 1.0
O O93 1 0.88553200 0.38577200 0.51389400 1.0
O O94 1 0.88669900 0.88692000 0.02047400 1.0
O O95 1 0.88234500 0.88263700 0.51456000 1.0
O O96 1 0.10092100 0.11752500 0.14784600 1.0
O O97 1 0.08881300 0.10753500 0.64010300 1.0
O O98 1 0.10432500 0.61626700 0.14514500 1.0
O O99 1 0.09787400 0.61458900 0.64661300 1.0
O O100 1 0.60751900 0.11412200 0.14777200 1.0
O O101 1 0.59551700 0.11476900 0.64537200 1.0
O O102 1 0.60330200 0.61576900 0.14503900 1.0
O O103 1 0.59791000 0.61285000 0.64677200 1.0
O O104 1 0.44952700 0.38600300 0.35101700 1.0
O O105 1 0.45932400 0.38649000 0.85280600 1.0
O O106 1 0.44694000 0.88508700 0.35315300 1.0
O O107 1 0.45359700 0.88531100 0.85500600 1.0
O O108 1 0.95140500 0.38538200 0.35385500 1.0
O O109 1 0.95426900 0.38623000 0.85376300 1.0
O O110 1 0.95036300 0.89373200 0.36082400 1.0
O O111 1 0.95120400 0.88541500 0.85568600 1.0
O O112 1 0.33862900 0.27981300 0.13648800 1.0
O O113 1 0.33568600 0.28262800 0.63693500 1.0
O O114 1 0.34685500 0.78021200 0.14344400 1.0
O O115 1 0.34800800 0.78316900 0.64542800 1.0
O O116 1 0.84329500 0.28009300 0.14320200 1.0
O O117 1 0.83388000 0.28422900 0.63757100 1.0
O O118 1 0.85887000 0.78165400 0.14695600 1.0
O O119 1 0.84546400 0.78263500 0.64575700 1.0
O O120 1 0.19791500 0.21453800 0.36107400 1.0
O O121 1 0.20158000 0.21837400 0.86215300 1.0
O O122 1 0.20025600 0.71802300 0.35467000 1.0
O O123 1 0.20080800 0.71610900 0.85684400 1.0
O O124 1 0.69746200 0.21782300 0.36211900 1.0
O O125 1 0.70020600 0.22008900 0.85687900 1.0
O O126 1 0.69932000 0.71538800 0.35407200 1.0
O O127 1 0.70257400 0.71931900 0.85720300 1.0
O O128 1 0.42081000 0.07089600 0.24951200 1.0
O O129 1 0.41814200 0.07369800 0.74965600 1.0
O O130 1 0.41354600 0.57037400 0.24292000 1.0
O O131 1 0.41934700 0.57065300 0.74999500 1.0
O O132 1 0.91417800 0.07178700 0.24524200 1.0
O O133 1 0.92026800 0.07381600 0.75009000 1.0
O O134 1 0.92089900 0.57118500 0.24972500 1.0
O O135 1 0.91986500 0.56947500 0.75044100 1.0
O O136 1 0.16935400 0.42784800 0.25003100 1.0
O O137 1 0.17042500 0.42497500 0.75021500 1.0
O O138 1 0.16406100 0.92447600 0.24449700 1.0
O O139 1 0.17071000 0.93183400 0.75113300 1.0
O O140 1 0.66862500 0.42769300 0.24981800 1.0
O O141 1 0.66993000 0.42766800 0.75592000 1.0
O O142 1 0.67189200 0.92854800 0.25064400 1.0
O O143 1 0.67013000 0.93067500 0.75067400 1.0
