CaSnBiO5
High-Entropy Materials HEAMP-ID: mp-1044044 · Space group: P2_1/c (#14)
Basic Information
Formula
CaSnBiO5
MP-ID
mp-1044044
Elements
4
Sites
32
Density
5.2819
g/cm³
Volume
563.08
ų
Cell a
11.1499
Å
Cell b
5.9257
Å
Cell c
8.9698
Å
α Angle
71.83
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 13.08 | 6.7710 | 4.6 | (1,0,1) |
| 15.74 | 5.6301 | 100.0 | (0,1,0) |
| 15.90 | 5.5750 | 16.6 | (2,0,0) |
| 17.65 | 5.0257 | 2.2 | (1,1,0) |
| 17.82 | 4.9777 | 6.6 | (1,1,1) |
| 19.02 | 4.6654 | 9.2 | (2,0,1) |
| 22.34 | 3.9804 | 35.5 | (1,0,2) |
| 22.44 | 3.9614 | 4.5 | (2,1,0) |
| 22.58 | 3.9378 | 3.6 | (2,1,1) |
| 23.31 | 3.8162 | 72.7 | (1,1,2) |
| 26.82 | 3.3243 | 60.2 | (2,1,-1) |
| 31.07 | 2.8788 | 7.2 | (1,1,-2) |
| 31.24 | 2.8630 | 15.0 | (1,2,1) |
| 31.57 | 2.8340 | 3.9 | (1,1,3) |
| 31.79 | 2.8151 | 8.8 | (0,2,0) |
| 31.95 | 2.8009 | 21.9 | (3,0,2) |
| 32.11 | 2.7875 | 18.8 | (4,0,0) |
| 32.53 | 2.7529 | 15.9 | (1,0,3) |
| 32.66 | 2.7419 | 39.5 | (3,1,2) |
| 33.20 | 2.6987 | 11.2 | (1,2,2) |
| 33.83 | 2.6494 | 2.1 | (4,0,1) |
| 35.73 | 2.5129 | 1.7 | (2,2,0) |
| 35.95 | 2.4981 | 18.7 | (4,1,0) |
| 38.20 | 2.3560 | 4.4 | (1,2,3) |
Energy Properties
Formation Energy/atom
-2.12606
eV/atom
Energy/atom
-6.45669
eV/atom
Energy above Hull
0.1055
eV/atom
Uncorrected Energy
-6.0273
eV/atom
Volume/atom
17.60
ų
c/a Ratio
0.8045
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.625
Element Family
Metalloid-Nonmetal
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0735
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9254
J/mol·K
Ω Parameter
0.5424
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.778%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9080
smaller = more stable mixing
VEC
3.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.016
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7744
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1044044
Reference Citation
The crystal structure and related material properties of CaSnBiO5 were obtained from the Materials Project database (MP-ID: mp-1044044, 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
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Raw CIF Data
# generated using pymatgen
data_CaSnBiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.14990200
_cell_length_b 5.92564600
_cell_length_c 8.96981673
_cell_angle_alpha 71.82770727
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSnBiO5
_chemical_formula_sum 'Ca4 Sn4 Bi4 O20'
_cell_volume 563.08005596
_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
Ca Ca0 1 0.09619900 0.53233100 0.83144200 1.0
Ca Ca1 1 0.90380100 0.46766900 0.16855800 1.0
Ca Ca2 1 0.59619900 0.46766900 0.66855800 1.0
Ca Ca3 1 0.40380100 0.53233100 0.33144200 1.0
Sn Sn4 1 0.38520900 0.11958600 0.06071700 1.0
Sn Sn5 1 0.61479100 0.88041400 0.93928300 1.0
Sn Sn6 1 0.88520900 0.88041400 0.43928300 1.0
Sn Sn7 1 0.11479100 0.11958600 0.56071700 1.0
Bi Bi8 1 0.89837500 0.03006100 0.85090400 1.0
Bi Bi9 1 0.10162500 0.96993900 0.14909600 1.0
Bi Bi10 1 0.60162500 0.03006100 0.35090400 1.0
Bi Bi11 1 0.39837500 0.96993900 0.64909600 1.0
O O12 1 0.96142300 0.86283300 0.64860100 1.0
O O13 1 0.02905400 0.29375200 0.68694300 1.0
O O14 1 0.78736100 0.17562400 0.32483900 1.0
O O15 1 0.46270200 0.78082300 0.48728600 1.0
O O16 1 0.72276700 0.72316200 0.49240600 1.0
O O17 1 0.77723300 0.72316200 0.99240600 1.0
O O18 1 0.47094600 0.29375200 0.18694300 1.0
O O19 1 0.52905400 0.70624800 0.81305700 1.0
O O20 1 0.53729800 0.21917700 0.51271400 1.0
O O21 1 0.46142300 0.13716700 0.85139900 1.0
O O22 1 0.27723300 0.27683800 0.50759400 1.0
O O23 1 0.03857700 0.13716700 0.35139900 1.0
O O24 1 0.53857700 0.86283300 0.14860100 1.0
O O25 1 0.22276700 0.27683800 0.00759400 1.0
O O26 1 0.96270200 0.21917700 0.01271400 1.0
O O27 1 0.03729800 0.78082300 0.98728600 1.0
O O28 1 0.21263900 0.82437600 0.67516100 1.0
O O29 1 0.97094600 0.70624800 0.31305700 1.0
O O30 1 0.28736100 0.82437600 0.17516100 1.0
O O31 1 0.71263900 0.17562400 0.82483900 1.0
