Basic Information
Formula
Sc11Si16Mo9
MP-ID
mp-3293529
Elements
3
Sites
36
Density
5.1632
g/cm³
Volume
581.26
ų
Cell a
6.8118
Å
Cell b
6.8118
Å
Cell c
12.5272
Å
α Angle
90.03
°
β Angle
89.97
°
γ Angle
89.76
°
Space Group
C2
Point Group
2
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 |
|---|---|---|---|
| 7.06 | 12.5272 | 9.2 | (0,0,1) |
| 13.00 | 6.8117 | 4.1 | (1,0,0) |
| 14.14 | 6.2636 | 2.0 | (0,0,2) |
| 14.80 | 5.9857 | 6.8 | (1,0,1) |
| 14.81 | 5.9828 | 9.6 | (1,0,-1) |
| 18.38 | 4.8266 | 17.9 | (1,1,0) |
| 18.46 | 4.8067 | 32.1 | (1,-1,0) |
| 19.25 | 4.6120 | 3.7 | (1,0,2) |
| 19.26 | 4.6093 | 3.5 | (1,0,-2) |
| 19.71 | 4.5039 | 30.8 | (1,1,1) |
| 19.78 | 4.4889 | 15.1 | (1,-1,1) |
| 19.79 | 4.4865 | 28.9 | (1,-1,-1) |
| 25.01 | 3.5610 | 1.6 | (1,0,3) |
| 25.02 | 3.5591 | 1.1 | (1,0,-3) |
| 26.16 | 3.4059 | 4.3 | (2,0,0) |
| 27.13 | 3.2870 | 11.1 | (2,0,1) |
| 27.14 | 3.2861 | 7.4 | (2,0,-1) |
| 28.26 | 3.1579 | 16.0 | (1,1,3) |
| 28.26 | 3.1579 | 16.0 | (1,1,-3) |
| 28.30 | 3.1536 | 8.8 | (1,-1,3) |
| 28.32 | 3.1511 | 18.1 | (1,-1,-3) |
| 28.50 | 3.1318 | 13.0 | (0,0,4) |
| 29.27 | 3.0514 | 1.1 | (2,1,0) |
| 29.85 | 2.9929 | 43.4 | (2,0,2) |
Energy Properties
Formation Energy/atom
-0.75593
eV/atom
Energy/atom
-14.65624
eV/atom
Energy above Hull
0.0062
eV/atom
Uncorrected Energy
-14.6562
eV/atom
Volume/atom
16.15
ų
c/a Ratio
1.8391
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1778
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000310
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0693
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8898
J/mol·K
Ω Parameter
0.4662
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.102%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3098
smaller = more stable mixing
VEC
4.194
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.671
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9733
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293529
Reference Citation
The crystal structure and related material properties of Sc11Si16Mo9 were obtained from the Materials Project database (MP-ID: mp-3293529, 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_Sc11Si16Mo9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81178584
_cell_length_b 6.81178566
_cell_length_c 12.52721797
_cell_angle_alpha 90.03267252
_cell_angle_beta 89.96732623
_cell_angle_gamma 89.76310066
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc11Si16Mo9
_chemical_formula_sum 'Sc11 Si16 Mo9'
_cell_volume 581.26308068
_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
Sc Sc0 1 0.00140338 0.33846288 0.21579741 1.0
Sc Sc1 1 0.16133793 0.49719536 0.46849022 1.0
Sc Sc2 1 0.84442254 0.49747067 0.96912715 1.0
Sc Sc3 1 0.49719536 0.16133793 0.53150978 1.0
Sc Sc4 1 0.49747067 0.84442254 0.03087285 1.0
Sc Sc5 1 0.00322133 0.65966885 0.72029215 1.0
Sc Sc6 1 0.33846288 0.00140338 0.78420259 1.0
Sc Sc7 1 0.65966885 0.00322133 0.27970785 1.0
Sc Sc8 1 0.32998037 0.66969187 0.24790588 1.0
Sc Sc9 1 0.66969187 0.32998037 0.75209412 1.0
Sc Sc10 1 0.83152034 0.83152034 0.50000000 1.0
Si Si11 1 0.04796446 0.29219121 0.81640802 1.0
Si Si12 1 0.20694469 0.53525623 0.05870710 1.0
Si Si13 1 0.79710178 0.45475318 0.56125639 1.0
Si Si14 1 0.53525623 0.20694469 0.94129290 1.0
Si Si15 1 0.45475318 0.79710178 0.43874361 1.0
Si Si16 1 0.95571594 0.70374576 0.31007577 1.0
Si Si17 1 0.29219121 0.04796446 0.18359198 1.0
Si Si18 1 0.70374576 0.95571594 0.68992423 1.0
Si Si19 1 0.29308888 0.36686396 0.67938594 1.0
Si Si20 1 0.13080588 0.79863476 0.92995095 1.0
Si Si21 1 0.86725982 0.20737322 0.42780056 1.0
Si Si22 1 0.79863476 0.13080588 0.07004905 1.0
Si Si23 1 0.20737322 0.86725982 0.57219944 1.0
Si Si24 1 0.70712656 0.63298385 0.17837384 1.0
Si Si25 1 0.36686396 0.29308888 0.32061406 1.0
Si Si26 1 0.63298385 0.70712656 0.82162616 1.0
Mo Mo27 1 0.99884074 0.15538445 0.62449707 1.0
Mo Mo28 1 0.34607963 0.49996470 0.87285138 1.0
Mo Mo29 1 0.65487668 0.50389600 0.37382606 1.0
Mo Mo30 1 0.49996470 0.34607963 0.12714862 1.0
Mo Mo31 1 0.50389600 0.65487668 0.62617394 1.0
Mo Mo32 1 0.00309053 0.83762250 0.12148787 1.0
Mo Mo33 1 0.15538445 0.99884074 0.37550293 1.0
Mo Mo34 1 0.83762250 0.00309053 0.87851213 1.0
Mo Mo35 1 0.16806206 0.16806206 1.00000000 1.0
