Basic Information
Formula
Sm7SiBr12
MP-ID
mp-3294217
Elements
3
Sites
20
Density
5.2202
g/cm³
Volume
648.74
ų
Cell a
9.2552
Å
Cell b
9.2552
Å
Cell c
9.2552
Å
α Angle
107.62
°
β Angle
107.62
°
γ Angle
107.62
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
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 |
|---|---|---|---|
| 11.13 | 7.9465 | 7.6 | (1,0,0) |
| 11.85 | 7.4695 | 26.3 | (1,0,-1) |
| 16.29 | 5.4425 | 11.0 | (1,1,-1) |
| 18.91 | 4.6921 | 1.8 | (1,1,0) |
| 20.19 | 4.3987 | 9.5 | (2,0,-1) |
| 20.60 | 4.3125 | 2.9 | (2,-1,-1) |
| 22.38 | 3.9732 | 3.7 | (2,0,0) |
| 23.83 | 3.7348 | 2.8 | (2,0,-2) |
| 25.39 | 3.5078 | 6.2 | (2,1,-1) |
| 26.37 | 3.3801 | 4.2 | (2,1,-2) |
| 26.37 | 3.3801 | 2.1 | (2,-1,-2) |
| 29.17 | 3.0617 | 11.7 | (2,1,0) |
| 30.59 | 2.9221 | 100.0 | (3,0,-1) |
| 31.42 | 2.8470 | 6.2 | (3,0,-2) |
| 31.69 | 2.8232 | 2.6 | (3,-1,-2) |
| 32.91 | 2.7213 | 1.5 | (2,-2,2) |
| 35.10 | 2.5569 | 4.7 | (3,-2,1) |
| 35.83 | 2.5061 | 1.7 | (2,2,-3) |
| 35.83 | 2.5061 | 3.3 | (3,-2,-2) |
| 36.36 | 2.4711 | 2.9 | (2,1,1) |
| 37.87 | 2.3759 | 3.5 | (3,1,-3) |
| 37.87 | 2.3759 | 1.7 | (3,-1,-3) |
| 39.14 | 2.3014 | 1.5 | (1,1,-4) |
| 41.04 | 2.1994 | 2.1 | (4,-2,0) |
Energy Properties
Formation Energy/atom
-1.90379
eV/atom
Energy/atom
-20.70433
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.7043
eV/atom
Volume/atom
32.44
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9852
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.001520
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.050
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8237
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.8484
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.866%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8461
smaller = more stable mixing
VEC
5.300
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7498
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294217
Reference Citation
The crystal structure and related material properties of Sm7SiBr12 were obtained from the Materials Project database (MP-ID: mp-3294217, 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_Sm7SiBr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.25516490
_cell_length_b 9.25516373
_cell_length_c 9.25516372
_cell_angle_alpha 107.62006063
_cell_angle_beta 107.62005531
_cell_angle_gamma 107.62004878
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm7SiBr12
_chemical_formula_sum 'Sm7 Si1 Br12'
_cell_volume 648.74292107
_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
Sm Sm0 1 0.96621180 0.89058304 0.67613841 1.0
Sm Sm1 1 0.03378820 0.10941696 0.32386159 1.0
Sm Sm2 1 0.10941696 0.32386159 0.03378820 1.0
Sm Sm3 1 0.32386159 0.03378820 0.10941696 1.0
Sm Sm4 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm5 1 0.89058304 0.67613841 0.96621180 1.0
Sm Sm6 1 0.67613841 0.96621180 0.89058304 1.0
Si Si7 1 0.00000000 0.00000000 0.00000000 1.0
Br Br8 1 0.52692879 0.60893200 0.84044710 1.0
Br Br9 1 0.47307121 0.39106800 0.15955290 1.0
Br Br10 1 0.31236756 0.92244801 0.77111208 1.0
Br Br11 1 0.39106800 0.15955290 0.47307121 1.0
Br Br12 1 0.92244801 0.77111208 0.31236756 1.0
Br Br13 1 0.68763244 0.07755199 0.22888792 1.0
Br Br14 1 0.07755199 0.22888792 0.68763244 1.0
Br Br15 1 0.77111208 0.31236756 0.92244801 1.0
Br Br16 1 0.22888792 0.68763244 0.07755199 1.0
Br Br17 1 0.84044710 0.52692879 0.60893200 1.0
Br Br18 1 0.15955290 0.47307121 0.39106800 1.0
Br Br19 1 0.60893200 0.84044710 0.52692879 1.0
