Sr10Cu5Bi10O29
高熵材料 HEAMP-ID: mp-988320 · Space group: P1 (#1)
Basic Information
Formula
Sr10Cu5Bi10O29
MP-ID
mp-988320
Elements
4
Sites
108
Density
6.8165
g/cm³
Volume
1,825.94
ų
Cell a
5.4034
Å
Cell b
13.8841
Å
Cell c
25.1443
Å
α Angle
81.98
°
β Angle
83.83
°
γ Angle
78.78
°
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 |
|---|---|---|---|
| 6.54 | 13.5176 | 2.5 | (0,1,0) |
| 7.06 | 12.5279 | 36.6 | (0,1,1) |
| 9.07 | 9.7503 | 4.0 | (0,1,2) |
| 15.89 | 5.5765 | 3.5 | (0,2,3) |
| 16.78 | 5.2820 | 10.5 | (1,0,0) |
| 19.12 | 4.6411 | 1.0 | (1,-1,0) |
| 19.57 | 4.5367 | 6.7 | (1,-1,-1) |
| 20.13 | 4.4109 | 7.3 | (0,3,2) |
| 20.22 | 4.3916 | 1.9 | (1,2,-1) |
| 21.17 | 4.1965 | 1.1 | (1,0,4) |
| 21.28 | 4.1760 | 36.7 | (0,3,3) |
| 21.67 | 4.1019 | 5.6 | (1,-1,3) |
| 23.50 | 3.7860 | 1.5 | (1,-2,1) |
| 23.56 | 3.7759 | 56.2 | (1,0,5) |
| 23.58 | 3.7724 | 50.0 | (1,-1,4) |
| 24.22 | 3.6743 | 4.1 | (1,-2,-2) |
| 24.35 | 3.6557 | 11.1 | (1,-2,2) |
| 25.63 | 3.4762 | 88.9 | (1,0,-5) |
| 25.69 | 3.4682 | 80.8 | (1,3,-2) |
| 25.88 | 3.4432 | 3.6 | (1,-1,5) |
| 26.25 | 3.3953 | 2.1 | (1,0,6) |
| 26.70 | 3.3387 | 5.6 | (1,-1,-5) |
| 27.27 | 3.2708 | 7.9 | (0,4,3) |
| 27.45 | 3.2496 | 13.0 | (1,-2,4) |
Energy Properties
Formation Energy/atom
-1.62761
eV/atom
Energy/atom
-5.69819
eV/atom
Energy above Hull
0.4754
eV/atom
Uncorrected Energy
-5.3293
eV/atom
Volume/atom
16.91
ų
c/a Ratio
4.6534
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.7579
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.000960
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.537
Element Family
Metalloid-Nonmetal
Solute Fraction
0.463
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1788
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8005
J/mol·K
Ω Parameter
16.0919
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.148%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9950
smaller = more stable mixing
VEC
4.463
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.274
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8503
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-988320
Reference Citation
The crystal structure and related material properties of Sr10Cu5Bi10O29 were obtained from the Materials Project database (MP-ID: mp-988320, 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_Sr10Cu5Bi10O29
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40342600
_cell_length_b 13.88412586
_cell_length_c 25.14426543
_cell_angle_alpha 81.97914513
_cell_angle_beta 83.83174783
_cell_angle_gamma 78.77922248
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr10Cu5Bi10O29
_chemical_formula_sum 'Sr20 Cu10 Bi20 O58'
_cell_volume 1825.93795463
_cell_formula_units_Z 2
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
Sr Sr0 1 0.18559300 0.83978600 0.51109800 1.0
Sr Sr1 1 0.19520900 0.42121000 0.92789100 1.0
Sr Sr2 1 0.82835500 0.74945500 0.87199100 1.0
Sr Sr3 1 0.84610900 0.57879000 0.07210900 1.0
Sr Sr4 1 0.69016400 0.50718500 0.82773300 1.0
Sr Sr5 1 0.20747900 0.05949100 0.32178100 1.0
Sr Sr6 1 0.70771800 0.33791400 0.02845200 1.0
Sr Sr7 1 0.71410500 0.15991600 0.22622700 1.0
Sr Sr8 1 0.83470800 0.16021400 0.48890200 1.0
Sr Sr9 1 0.70119200 0.95193200 0.41658600 1.0
Sr Sr10 1 0.35524600 0.49281500 0.17226700 1.0
Sr Sr11 1 0.20690900 0.25054500 0.12800900 1.0
Sr Sr12 1 0.17733900 0.61475800 0.71767700 1.0
Sr Sr13 1 0.33267300 0.04806800 0.58341400 1.0
Sr Sr14 1 0.84490400 0.38524200 0.28232300 1.0
Sr Sr15 1 0.32796100 0.84008400 0.77377300 1.0
Sr Sr16 1 0.34135200 0.66208600 0.97154800 1.0
Sr Sr17 1 0.68003600 0.72646200 0.60946300 1.0
Sr Sr18 1 0.34411200 0.27353800 0.39053700 1.0
Sr Sr19 1 0.82620600 0.94050900 0.67821900 1.0
Cu Cu20 1 0.77977600 0.17626700 0.35565100 1.0
Cu Cu21 1 0.75892600 0.94176100 0.54787000 1.0
Cu Cu22 1 0.24785900 0.82373300 0.64434900 1.0
Cu Cu23 1 0.78484700 0.37525100 0.15480000 1.0
Cu Cu24 1 0.76758200 0.54249400 0.94865400 1.0
Cu Cu25 1 0.27643300 0.45750600 0.05134600 1.0
Cu Cu26 1 0.26929500 0.05823900 0.45213000 1.0
Cu Cu27 1 0.25479500 0.62474900 0.84520000 1.0
Cu Cu28 1 0.28449400 0.28020800 0.25573800 1.0
Cu Cu29 1 0.74854900 0.71979200 0.74426200 1.0
Bi Bi30 1 0.11749600 0.97563000 0.17911000 1.0
Bi Bi31 1 0.95462300 0.46242900 0.42975500 1.0
Bi Bi32 1 0.48749800 0.41130400 0.68232700 1.0
Bi Bi33 1 0.14793300 0.32593700 0.77694600 1.0
Bi Bi34 1 0.39142100 0.59529800 0.31509900 1.0
Bi Bi35 1 0.40872400 0.34588200 0.53340200 1.0
Bi Bi36 1 0.57225500 0.23135600 0.89117500 1.0
Bi Bi37 1 0.11566800 0.14869100 0.98784400 1.0
Bi Bi38 1 0.52944000 0.65411800 0.46659800 1.0
Bi Bi39 1 0.96275700 0.02437000 0.82089000 1.0
Bi Bi40 1 0.44972500 0.76864400 0.10882500 1.0
Bi Bi41 1 0.96520300 0.22619300 0.63306200 1.0
Bi Bi42 1 0.04505000 0.67406300 0.22305400 1.0
Bi Bi43 1 0.57529800 0.88092800 0.27092700 1.0
Bi Bi44 1 0.57721200 0.06601200 0.08532900 1.0
Bi Bi45 1 0.06243800 0.53757100 0.57024500 1.0
Bi Bi46 1 0.42587000 0.93398800 0.91467100 1.0
Bi Bi47 1 0.42344300 0.11907200 0.72907300 1.0
Bi Bi48 1 0.97913300 0.85130900 0.01215600 1.0
Bi Bi49 1 0.10594700 0.77380700 0.36693800 1.0
O O50 1 0.52412400 0.30799900 0.81012700 1.0
O O51 1 0.16377100 0.10868600 0.21250500 1.0
O O52 1 0.15776800 0.46115000 0.80578400 1.0
O O53 1 0.89083500 0.53885000 0.19421600 1.0
O O54 1 0.09093900 0.66433100 0.60899100 1.0
O O55 1 0.49706900 0.66972200 0.79225800 1.0
O O56 1 0.51920300 0.49778500 0.99922500 1.0
O O57 1 0.40305600 0.63303000 0.08034300 1.0
O O58 1 0.00383500 0.88466700 0.59689500 1.0
O O59 1 0.53361800 0.22609700 0.30311200 1.0
O O60 1 0.81761800 0.33566900 0.39100900 1.0
O O61 1 0.69555000 0.01067400 0.30708100 1.0
O O62 1 0.40599900 0.69200100 0.18987300 1.0
O O63 1 0.04284600 0.23496100 0.30780200 1.0
O O64 1 0.69626000 0.19964000 0.11788700 1.0
O O65 1 0.03508900 0.33027800 0.20774200 1.0
O O66 1 0.52227200 0.11533300 0.40310500 1.0
O O67 1 0.17840800 0.88721200 0.26880000 1.0
O O68 1 0.01736400 0.00096700 0.50064300 1.0
O O69 1 0.37779500 0.98932600 0.69291900 1.0
O O70 1 0.39028300 0.21373300 0.50162600 1.0
O O71 1 0.18195000 0.06578200 0.09161100 1.0
O O72 1 0.51575400 0.99903300 0.49935700 1.0
O O73 1 0.37873200 0.80036000 0.88211300 1.0
O O74 1 0.50627700 0.78472800 0.35831700 1.0
O O75 1 0.02218900 0.12014400 0.40558700 1.0
O O76 1 0.51262900 0.58380100 0.89666600 1.0
O O77 1 0.50008300 0.76503900 0.69219800 1.0
O O78 1 0.13969300 0.45792000 0.64694700 1.0
O O79 1 0.99143900 0.66738600 0.79398700 1.0
O O80 1 0.03482600 0.54208000 0.35305300 1.0
O O81 1 0.32234900 0.42221400 0.45152100 1.0
O O82 1 0.53096400 0.41548000 0.10190900 1.0
O O83 1 0.01357600 0.58452000 0.89809100 1.0
O O84 1 0.02455700 0.93421800 0.90838900 1.0
O O85 1 0.36015600 0.02275800 0.81805600 1.0
O O86 1 0.85086800 0.71872600 0.98177300 1.0
O O87 1 0.15036900 0.28127400 0.01822700 1.0
O O88 1 0.68968300 0.36697000 0.91965700 1.0
O O89 1 0.51638700 0.14568900 0.99981400 1.0
O O90 1 0.02219400 0.50221500 0.00077500 1.0
O O91 1 0.49645800 0.87985600 0.59441300 1.0
O O92 1 0.84762200 0.09451500 0.59902100 1.0
O O93 1 0.53006500 0.33261400 0.20601300 1.0
O O94 1 0.03216200 0.41619900 0.10333400 1.0
O O95 1 0.84258000 0.89131400 0.78749500 1.0
O O96 1 0.17875300 0.22568600 0.90434400 1.0
O O97 1 0.37088400 0.85431100 0.00018600 1.0
O O98 1 0.00440900 0.77390300 0.69688800 1.0
O O99 1 0.04872300 0.77431400 0.09565600 1.0
O O100 1 0.36323300 0.21527200 0.64168300 1.0
O O101 1 0.51934200 0.97724200 0.18194400 1.0
O O102 1 0.15125900 0.68843200 0.45044900 1.0
O O103 1 0.15408600 0.90548500 0.40097900 1.0
O O104 1 0.67492400 0.78626700 0.49837400 1.0
O O105 1 0.02239600 0.11278800 0.73120000 1.0
O O106 1 0.44861300 0.57778600 0.54847900 1.0
O O107 1 0.01237800 0.31156800 0.54955100 1.0
