Si2Sb2Mo13O28
High-Entropy Materials HEAMP-ID: mp-1044616 · Space group: C2/m (#12)
Basic Information
Formula
Si2Sb2Mo13O28
MP-ID
mp-1044616
Elements
4
Sites
45
Density
5.1964
g/cm³
Volume
637.47
ų
Cell a
5.9781
Å
Cell b
8.9482
Å
Cell c
12.6326
Å
α Angle
86.69
°
β Angle
76.58
°
γ Angle
75.89
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 7.19 | 12.2877 | 39.4 | (0,0,1) |
| 10.19 | 8.6782 | 24.3 | (0,1,0) |
| 12.48 | 7.0927 | 8.0 | (0,1,1) |
| 12.49 | 7.0845 | 8.2 | (0,1,-1) |
| 14.42 | 6.1439 | 31.8 | (0,0,2) |
| 15.69 | 5.6489 | 1.4 | (1,0,0) |
| 15.72 | 5.6367 | 1.1 | (1,0,1) |
| 16.57 | 5.3500 | 1.0 | (1,1,0) |
| 16.60 | 5.3414 | 1.4 | (1,1,1) |
| 17.68 | 5.0173 | 12.9 | (0,1,2) |
| 17.70 | 5.0115 | 13.2 | (0,1,-2) |
| 19.46 | 4.5610 | 8.4 | (1,1,-1) |
| 19.53 | 4.5451 | 8.7 | (1,1,2) |
| 20.47 | 4.3391 | 54.0 | (0,2,0) |
| 21.70 | 4.0959 | 1.6 | (0,0,3) |
| 21.71 | 4.0931 | 3.8 | (0,2,1) |
| 21.73 | 4.0899 | 3.9 | (0,2,-1) |
| 23.09 | 3.8523 | 9.9 | (1,-1,-1) |
| 23.17 | 3.8388 | 9.6 | (1,-1,2) |
| 23.68 | 3.7581 | 2.4 | (1,0,-2) |
| 23.79 | 3.7403 | 2.0 | (1,0,3) |
| 24.29 | 3.6649 | 3.1 | (1,1,-2) |
| 24.38 | 3.6512 | 3.6 | (1,1,3) |
| 24.91 | 3.5748 | 18.6 | (1,2,-1) |
Energy Properties
Formation Energy/atom
-1.71084
eV/atom
Energy/atom
-8.34740
eV/atom
Energy above Hull
0.3436
eV/atom
Uncorrected Energy
-6.9949
eV/atom
Volume/atom
14.17
ų
c/a Ratio
2.1132
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
31.9998
μB
Mag. Ordering
FM
Mag. Sites
13
Magnetization/Volume
0.050200
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.622
Element Family
Metalloid-Nonmetal
Solute Fraction
0.378
Interstitial Fraction
0.044
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9307
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7378
J/mol·K
Ω Parameter
23.9206
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.273%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6439
smaller = more stable mixing
VEC
4.622
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.319
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6714
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1044616
Reference Citation
The crystal structure and related material properties of Si2Sb2Mo13O28 were obtained from the Materials Project database (MP-ID: mp-1044616, 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_Si2Sb2Mo13O28
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97808545
_cell_length_b 8.94816003
_cell_length_c 12.63263432
_cell_angle_alpha 86.69046833
_cell_angle_beta 76.58029200
_cell_angle_gamma 75.89044314
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si2Sb2Mo13O28
_chemical_formula_sum 'Si2 Sb2 Mo13 O28'
_cell_volume 637.47456967
_cell_formula_units_Z 1
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
Si Si0 1 0.21191400 0.31343600 0.00013000 1.0
Si Si1 1 0.79076100 0.68434300 0.00076000 1.0
Sb Sb2 1 0.84367200 0.99871400 0.30831100 1.0
Sb Sb3 1 0.15958500 0.00040100 0.69274100 1.0
Mo Mo4 1 0.89360900 0.62241000 0.70097100 1.0
Mo Mo5 1 0.63081800 0.35199100 0.14416900 1.0
Mo Mo6 1 0.40458300 0.37739300 0.70020800 1.0
Mo Mo7 1 0.10423100 0.37658300 0.29890100 1.0
Mo Mo8 1 0.37279900 0.64554000 0.85575300 1.0
Mo Mo9 1 0.28567300 0.99969500 0.42995300 1.0
Mo Mo10 1 0.22920200 0.64636800 0.14525700 1.0
Mo Mo11 1 0.00120600 0.99875900 0.99940400 1.0
Mo Mo12 1 0.42831000 0.99951800 0.14633100 1.0
Mo Mo13 1 0.77236000 0.35254800 0.85584700 1.0
Mo Mo14 1 0.59442000 0.62233300 0.29979500 1.0
Mo Mo15 1 0.57295700 0.99893900 0.85358500 1.0
Mo Mo16 1 0.71618900 0.99915900 0.57101300 1.0
O O17 1 0.77615000 0.38760000 0.26867800 1.0
O O18 1 0.14008500 0.37906100 0.42873800 1.0
O O19 1 0.93043400 0.34838400 0.99915700 1.0
O O20 1 0.29742300 0.12002300 0.99971700 1.0
O O21 1 0.85804100 0.61809700 0.57115900 1.0
O O22 1 0.22171600 0.61139600 0.73294600 1.0
O O23 1 0.01159700 0.10076400 0.57105700 1.0
O O24 1 0.99031100 0.89804100 0.43028800 1.0
O O25 1 0.70450500 0.87779500 0.99965600 1.0
O O26 1 0.16927400 0.88298800 0.12727600 1.0
O O27 1 0.26796800 0.37645500 0.10852700 1.0
O O28 1 0.95460800 0.60958700 0.26486500 1.0
O O29 1 0.42317200 0.89740900 0.57059200 1.0
O O30 1 0.70661900 0.11584200 0.12506800 1.0
O O31 1 0.62546500 0.62085800 0.10829900 1.0
O O32 1 0.07264200 0.65023500 0.00095700 1.0
O O33 1 0.29590000 0.88256600 0.87272000 1.0
O O34 1 0.83322100 0.11511700 0.87140800 1.0
O O35 1 0.57929500 0.10123200 0.43034500 1.0
O O36 1 0.18519400 0.13261500 0.28147500 1.0
O O37 1 0.81349500 0.86619300 0.71901200 1.0
O O38 1 0.37801400 0.37767600 0.89337000 1.0
O O39 1 0.45947900 0.13137300 0.71736600 1.0
O O40 1 0.57756800 0.37733700 0.57216900 1.0
O O41 1 0.73193500 0.62003300 0.89349600 1.0
O O42 1 0.53872900 0.86692600 0.28298300 1.0
O O43 1 0.04489200 0.38891900 0.73546300 1.0
O O44 1 0.42100500 0.62127400 0.42759300 1.0
