MgSnBiO5
High-Entropy Materials HEAMP-ID: mp-1043721 · Space group: P2_1/c (#14)
Basic Information
Formula
MgSnBiO5
MP-ID
mp-1043721
Elements
4
Sites
32
Density
5.8646
g/cm³
Volume
489.27
ų
Cell a
11.0549
Å
Cell b
5.4428
Å
Cell c
8.7199
Å
α Angle
68.83
°
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 |
|---|---|---|---|
| 13.52 | 6.5504 | 2.5 | (1,0,1) |
| 16.03 | 5.5274 | 18.1 | (2,0,0) |
| 17.47 | 5.0756 | 100.0 | (0,1,0) |
| 18.75 | 4.7337 | 18.2 | (1,1,1) |
| 19.24 | 4.6126 | 2.7 | (1,1,0) |
| 19.42 | 4.5713 | 23.8 | (2,0,1) |
| 23.31 | 3.8159 | 46.8 | (1,0,2) |
| 23.40 | 3.8021 | 1.1 | (2,1,1) |
| 23.80 | 3.7385 | 3.0 | (2,1,0) |
| 23.96 | 3.7139 | 98.2 | (1,1,2) |
| 28.82 | 3.0984 | 91.6 | (2,1,-1) |
| 29.64 | 3.0139 | 1.3 | (3,1,1) |
| 32.36 | 2.7669 | 5.2 | (1,1,3) |
| 32.39 | 2.7637 | 28.2 | (4,0,0) |
| 32.80 | 2.7304 | 31.3 | (3,0,2) |
| 33.28 | 2.6923 | 48.8 | (3,1,2) |
| 33.84 | 2.6492 | 3.6 | (1,1,-2) |
| 33.97 | 2.6391 | 23.8 | (1,2,1) |
| 34.06 | 2.6326 | 20.5 | (1,0,3) |
| 34.27 | 2.6167 | 2.2 | (4,0,1) |
| 35.21 | 2.5486 | 13.1 | (1,2,2) |
| 35.37 | 2.5378 | 2.9 | (0,2,0) |
| 37.04 | 2.4272 | 28.5 | (4,1,0) |
| 39.76 | 2.2670 | 1.4 | (1,2,3) |
Energy Properties
Formation Energy/atom
-1.99713
eV/atom
Energy/atom
-6.28087
eV/atom
Energy above Hull
0.1198
eV/atom
Uncorrected Energy
-5.8515
eV/atom
Volume/atom
15.29
ų
c/a Ratio
0.7888
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0019
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
1.2088
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.801%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8352
smaller = more stable mixing
VEC
3.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.074
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-1043721
Reference Citation
The crystal structure and related material properties of MgSnBiO5 were obtained from the Materials Project database (MP-ID: mp-1043721, 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_MgSnBiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.05484500
_cell_length_b 5.44274800
_cell_length_c 8.71992510
_cell_angle_alpha 68.83335382
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSnBiO5
_chemical_formula_sum 'Mg4 Sn4 Bi4 O20'
_cell_volume 489.26977443
_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
Mg Mg0 1 0.08945100 0.54483800 0.83596400 1.0
Mg Mg1 1 0.91054900 0.45516200 0.16403600 1.0
Mg Mg2 1 0.58945100 0.45516200 0.66403600 1.0
Mg Mg3 1 0.41054900 0.54483800 0.33596400 1.0
Sn Sn4 1 0.38743700 0.15955000 0.04940100 1.0
Sn Sn5 1 0.61256300 0.84045000 0.95059900 1.0
Sn Sn6 1 0.88743700 0.84045000 0.45059900 1.0
Sn Sn7 1 0.11256300 0.15955000 0.54940100 1.0
Bi Bi8 1 0.89213800 0.04451800 0.85040400 1.0
Bi Bi9 1 0.10786200 0.95548200 0.14959600 1.0
Bi Bi10 1 0.60786200 0.04451800 0.35040400 1.0
Bi Bi11 1 0.39213800 0.95548200 0.64959600 1.0
O O12 1 0.95982600 0.86437800 0.65908000 1.0
O O13 1 0.03138300 0.34313600 0.68265000 1.0
O O14 1 0.79917700 0.18017600 0.31539900 1.0
O O15 1 0.46560000 0.75640500 0.48933000 1.0
O O16 1 0.71842600 0.69954500 0.51778100 1.0
O O17 1 0.78157400 0.69954500 0.01778100 1.0
O O18 1 0.46861700 0.34313600 0.18265000 1.0
O O19 1 0.53138300 0.65686400 0.81735000 1.0
O O20 1 0.53440000 0.24359500 0.51067000 1.0
O O21 1 0.45982600 0.13562200 0.84092000 1.0
O O22 1 0.28157400 0.30045500 0.48221900 1.0
O O23 1 0.04017400 0.13562200 0.34092000 1.0
O O24 1 0.54017400 0.86437800 0.15908000 1.0
O O25 1 0.21842600 0.30045500 0.98221900 1.0
O O26 1 0.96560000 0.24359500 0.01067000 1.0
O O27 1 0.03440000 0.75640500 0.98933000 1.0
O O28 1 0.20082300 0.81982400 0.68460100 1.0
O O29 1 0.96861700 0.65686400 0.31735000 1.0
O O30 1 0.29917700 0.81982400 0.18460100 1.0
O O31 1 0.70082300 0.18017600 0.81539900 1.0
