Ba6Sr2CoCu7O20
High-Entropy Materials HEAMP-ID: mp-1076296 · Space group: P1 (#1)
Basic Information
Formula
Ba6Sr2CoCu7O20
MP-ID
mp-1076296
Elements
5
Sites
144
Density
5.7310
g/cm³
Volume
2,112.78
ų
Cell a
11.4230
Å
Cell b
11.4501
Å
Cell c
18.0618
Å
α Angle
108.45
°
β Angle
108.42
°
γ Angle
90.06
°
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 |
|---|---|---|---|
| 5.47 | 16.1536 | 3.1 | (0,0,1) |
| 10.95 | 8.0768 | 12.7 | (0,0,2) |
| 16.43 | 5.3965 | 5.3 | (0,2,0) |
| 16.43 | 5.3958 | 3.9 | (0,2,-2) |
| 21.97 | 4.0457 | 9.5 | (2,-2,0) |
| 22.00 | 4.0412 | 9.5 | (2,2,-2) |
| 22.01 | 4.0384 | 11.3 | (0,0,4) |
| 22.67 | 3.9227 | 2.3 | (0,2,2) |
| 22.67 | 3.9219 | 1.1 | (0,2,-4) |
| 24.61 | 3.6175 | 1.6 | (2,-2,-2) |
| 24.61 | 3.6170 | 1.5 | (2,-2,2) |
| 24.63 | 3.6142 | 1.8 | (2,2,0) |
| 24.63 | 3.6138 | 1.3 | (2,2,-4) |
| 31.25 | 2.8625 | 92.9 | (0,4,-2) |
| 31.29 | 2.8584 | 86.1 | (2,-2,-4) |
| 31.30 | 2.8579 | 85.8 | (2,-2,4) |
| 31.31 | 2.8567 | 85.1 | (2,2,2) |
| 31.32 | 2.8564 | 86.5 | (2,2,-6) |
| 31.32 | 2.8557 | 100.0 | (4,0,-2) |
| 31.80 | 2.8139 | 1.0 | (0,2,4) |
| 31.81 | 2.8134 | 1.5 | (0,2,-6) |
| 33.28 | 2.6923 | 1.6 | (0,0,6) |
| 38.55 | 2.3356 | 13.7 | (0,4,2) |
| 38.56 | 2.3351 | 14.0 | (0,4,-6) |
Energy Properties
Formation Energy/atom
-1.86624
eV/atom
Energy/atom
-6.02418
eV/atom
Energy above Hull
0.1095
eV/atom
Uncorrected Energy
-5.5970
eV/atom
Volume/atom
14.67
ų
c/a Ratio
1.5812
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.0709
μB
Mag. Ordering
FiM
Mag. Sites
11
Magnetization/Volume
0.005710
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
1.2037
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0077
J/mol·K
Ω Parameter
43.8980
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
56.321%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0658
smaller = more stable mixing
VEC
5.056
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.130
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7479
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076296
Reference Citation
The crystal structure and related material properties of Ba6Sr2CoCu7O20 were obtained from the Materials Project database (MP-ID: mp-1076296, 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_Ba6Sr2CoCu7O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.42294899
_cell_length_b 11.45006961
_cell_length_c 18.06180903
_cell_angle_alpha 108.44644601
_cell_angle_beta 108.41553214
_cell_angle_gamma 90.06382072
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba6Sr2CoCu7O20
_chemical_formula_sum 'Ba24 Sr8 Co4 Cu28 O80'
_cell_volume 2112.78009813
_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
Ba Ba0 1 0.30776900 0.05883100 0.11751400 1.0
Ba Ba1 1 0.30772700 0.05834000 0.62076100 1.0
Ba Ba2 1 0.30747500 0.55165000 0.11903100 1.0
Ba Ba3 1 0.79834100 0.05691800 0.11975700 1.0
Ba Ba4 1 0.80562700 0.55146100 0.11743300 1.0
Ba Ba5 1 0.80562600 0.55263400 0.61603800 1.0
Ba Ba6 1 0.18184600 0.44530700 0.38386600 1.0
Ba Ba7 1 0.18783900 0.95178100 0.38549000 1.0
Ba Ba8 1 0.18196600 0.94392800 0.87848600 1.0
Ba Ba9 1 0.69811200 0.44531000 0.38601200 1.0
Ba Ba10 1 0.68543900 0.44403200 0.88035500 1.0
Ba Ba11 1 0.68995700 0.94879500 0.38435100 1.0
Ba Ba12 1 0.68626800 0.93874000 0.88152300 1.0
Ba Ba13 1 0.06448300 0.31865900 0.11912300 1.0
Ba Ba14 1 0.05610600 0.80778500 0.11707300 1.0
Ba Ba15 1 0.54833800 0.31646900 0.11882800 1.0
Ba Ba16 1 0.54823600 0.81251600 0.11757300 1.0
Ba Ba17 1 0.55409400 0.81189500 0.61868900 1.0
Ba Ba18 1 0.43778700 0.18450900 0.38412000 1.0
Ba Ba19 1 0.44057100 0.69527600 0.38754400 1.0
Ba Ba20 1 0.44029800 0.68942400 0.88205200 1.0
Ba Ba21 1 0.93703300 0.18641400 0.87999300 1.0
Ba Ba22 1 0.93970700 0.68826700 0.38409100 1.0
Ba Ba23 1 0.92970100 0.69073900 0.88051700 1.0
Sr Sr24 1 0.30174000 0.55475200 0.60715100 1.0
Sr Sr25 1 0.80303400 0.05842700 0.61019200 1.0
Sr Sr26 1 0.19500100 0.43999000 0.88935800 1.0
Sr Sr27 1 0.05328200 0.30830300 0.61165400 1.0
Sr Sr28 1 0.05455900 0.80033200 0.60887500 1.0
Sr Sr29 1 0.55184700 0.30120300 0.60702800 1.0
Sr Sr30 1 0.44350700 0.20013800 0.89175500 1.0
Sr Sr31 1 0.94544300 0.19446000 0.39200600 1.0
Co Co32 1 0.00596900 0.01359400 0.00821400 1.0
Co Co33 1 0.99403000 0.49631600 0.99154200 1.0
Co Co34 1 0.48912500 0.99892500 0.99338600 1.0
Co Co35 1 0.74909100 0.75194100 0.01175200 1.0
Cu Cu36 1 0.00203400 0.00632400 0.50921700 1.0
Cu Cu37 1 0.00613200 0.50524200 0.51262600 1.0
Cu Cu38 1 0.50156100 0.00527400 0.50854400 1.0
Cu Cu39 1 0.49226800 0.49571700 0.99533100 1.0
Cu Cu40 1 0.49791400 0.49930200 0.50155300 1.0
Cu Cu41 1 0.24293700 0.24711600 0.99037900 1.0
Cu Cu42 1 0.25234600 0.25620400 0.51174600 1.0
Cu Cu43 1 0.24439100 0.74225600 0.99564100 1.0
Cu Cu44 1 0.24763700 0.75400000 0.50384500 1.0
Cu Cu45 1 0.74296700 0.24939100 0.99879700 1.0
Cu Cu46 1 0.75329900 0.25085400 0.50589800 1.0
Cu Cu47 1 0.75267200 0.75612900 0.50706500 1.0
Cu Cu48 1 0.11485000 0.10457900 0.24517400 1.0
Cu Cu49 1 0.11555800 0.10166600 0.74113600 1.0
Cu Cu50 1 0.12205600 0.60767200 0.25129300 1.0
Cu Cu51 1 0.12256300 0.59779200 0.75692600 1.0
Cu Cu52 1 0.62146500 0.10752300 0.25085300 1.0
Cu Cu53 1 0.62067800 0.11281700 0.75986900 1.0
Cu Cu54 1 0.62509500 0.60791200 0.25258600 1.0
Cu Cu55 1 0.60390300 0.58611700 0.73302200 1.0
Cu Cu56 1 0.38116600 0.40374700 0.26697200 1.0
Cu Cu57 1 0.36185000 0.39844500 0.74948100 1.0
Cu Cu58 1 0.36440200 0.89050200 0.24235300 1.0
Cu Cu59 1 0.36610000 0.90027100 0.75357900 1.0
Cu Cu60 1 0.86613300 0.38358800 0.23841700 1.0
Cu Cu61 1 0.86794300 0.39371200 0.74924100 1.0
Cu Cu62 1 0.86950800 0.89538500 0.24994900 1.0
Cu Cu63 1 0.86513800 0.89858800 0.74093300 1.0
O O64 1 0.11841400 0.13208700 0.49885800 1.0
O O65 1 0.12202600 0.12751800 0.99438600 1.0
O O66 1 0.12096500 0.62504600 0.50256500 1.0
O O67 1 0.10979700 0.61071500 0.99300900 1.0
O O68 1 0.62235300 0.12495700 0.50378100 1.0
O O69 1 0.60433400 0.11168700 0.99461700 1.0
O O70 1 0.62529000 0.62936400 0.49973400 1.0
O O71 1 0.62996100 0.63318800 0.99726200 1.0
O O72 1 0.12970100 0.37202500 0.00033800 1.0
O O73 1 0.12445100 0.38009700 0.50846900 1.0
O O74 1 0.10370300 0.88642700 0.00015600 1.0
O O75 1 0.12412500 0.87793700 0.50968500 1.0
O O76 1 0.61672100 0.37669900 0.00110200 1.0
O O77 1 0.62950300 0.36794500 0.50558400 1.0
O O78 1 0.62088300 0.87245000 0.00370100 1.0
O O79 1 0.62634500 0.88769900 0.51074100 1.0
O O80 1 0.37506000 0.12665100 0.50213200 1.0
O O81 1 0.36298400 0.12860200 0.99062500 1.0
O O82 1 0.36312300 0.62858700 0.50009500 1.0
O O83 1 0.36864000 0.61466400 0.99189900 1.0
O O84 1 0.87314900 0.12594900 0.49863500 1.0
O O85 1 0.87687100 0.10809200 0.99498900 1.0
O O86 1 0.88125400 0.62132700 0.50154300 1.0
O O87 1 0.86578400 0.62091200 0.99354900 1.0
O O88 1 0.36666600 0.37111700 0.99738700 1.0
O O89 1 0.37109700 0.37448300 0.50818900 1.0
O O90 1 0.37728500 0.88941000 0.00140900 1.0
O O91 1 0.37704100 0.88204300 0.50811100 1.0
O O92 1 0.88734100 0.38648400 0.00142500 1.0
O O93 1 0.88438900 0.37713800 0.50741800 1.0
O O94 1 0.85474700 0.86090400 0.00456900 1.0
O O95 1 0.87959500 0.88343100 0.51178000 1.0
O O96 1 0.06169600 0.08594900 0.13331900 1.0
O O97 1 0.06494400 0.09778000 0.63385700 1.0
O O98 1 0.06950600 0.58733500 0.14027300 1.0
O O99 1 0.08533500 0.59472500 0.65001700 1.0
O O100 1 0.56452700 0.09443600 0.14088000 1.0
O O101 1 0.57499400 0.10708700 0.65260400 1.0
O O102 1 0.56606800 0.59025900 0.14123300 1.0
O O103 1 0.55803500 0.57284600 0.62280300 1.0
O O104 1 0.43754800 0.42367100 0.37850800 1.0
O O105 1 0.43150300 0.40942600 0.86051500 1.0
O O106 1 0.42189800 0.90729500 0.35153800 1.0
O O107 1 0.42527800 0.91683700 0.86487800 1.0
O O108 1 0.91892600 0.38067200 0.34261800 1.0
O O109 1 0.93310100 0.41404900 0.86166000 1.0
O O110 1 0.92598100 0.90962800 0.35901500 1.0
O O111 1 0.92405700 0.90510600 0.84834600 1.0
O O112 1 0.32668800 0.30285900 0.16076800 1.0
O O113 1 0.31744700 0.30365600 0.63959900 1.0
O O114 1 0.30880100 0.79660200 0.12867900 1.0
O O115 1 0.32398300 0.79587000 0.64669100 1.0
O O116 1 0.81000300 0.29734300 0.12436100 1.0
O O117 1 0.82951700 0.29485400 0.64046500 1.0
O O118 1 0.82049800 0.79702300 0.13924000 1.0
O O119 1 0.82165600 0.79903900 0.63257600 1.0
O O120 1 0.17566000 0.20087000 0.35293600 1.0
O O121 1 0.18372600 0.20029700 0.84849800 1.0
O O122 1 0.17392500 0.70353100 0.36024100 1.0
O O123 1 0.18251900 0.69693900 0.86875900 1.0
O O124 1 0.68704900 0.19661900 0.36145600 1.0
O O125 1 0.68331400 0.20152400 0.87404200 1.0
O O126 1 0.68321100 0.70297400 0.36327400 1.0
O O127 1 0.66658000 0.68952800 0.83894000 1.0
O O128 1 0.49021900 0.00530800 0.24876600 1.0
O O129 1 0.48205600 0.02871400 0.76256700 1.0
O O130 1 0.49971700 0.50209900 0.25355200 1.0
O O131 1 0.45899800 0.52383600 0.73987000 1.0
O O132 1 0.98623800 0.02003000 0.25747600 1.0
O O133 1 0.97206200 0.02438900 0.74002000 1.0
O O134 1 0.99705800 0.49662200 0.24937300 1.0
O O135 1 0.97576600 0.52110000 0.75090700 1.0
O O136 1 0.24999300 0.50347900 0.25411500 1.0
O O137 1 0.21192200 0.45517600 0.75339500 1.0
O O138 1 0.23615000 0.99195700 0.24629500 1.0
O O139 1 0.21545800 0.96783400 0.73581100 1.0
O O140 1 0.74819900 0.49794700 0.24947000 1.0
O O141 1 0.71578400 0.46088400 0.73675200 1.0
O O142 1 0.73540600 0.98893500 0.24501400 1.0
O O143 1 0.73386200 0.99323600 0.75073000 1.0
