SmTh2(BN2)2
高熵材料 HEAMP-ID: mp-3250334 · Space group: Imm2 (#44)
Basic Information
Formula
SmTh2(BN2)2
MP-ID
mp-3250334
Elements
4
Sites
9
Density
9.6351
g/cm³
Volume
119.28
ų
Cell a
6.4539
Å
Cell b
6.4539
Å
Cell c
6.4539
Å
α Angle
148.07
°
β Angle
121.80
°
γ Angle
67.93
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 16.37 | 5.4149 | 8.6 | (0,1,-1) |
| 16.37 | 5.4149 | 8.6 | (1,0,0) |
| 16.56 | 5.3528 | 2.5 | (1,1,-1) |
| 26.45 | 3.3695 | 35.8 | (1,0,-1) |
| 28.44 | 3.1385 | 51.3 | (1,-1,1) |
| 28.78 | 3.1023 | 94.2 | (1,2,-2) |
| 28.89 | 3.0900 | 7.1 | (0,0,1) |
| 33.09 | 2.7075 | 2.0 | (0,2,-2) |
| 33.48 | 2.6764 | 10.0 | (2,2,-2) |
| 33.49 | 2.6761 | 33.3 | (1,1,-2) |
| 33.49 | 2.6761 | 100.0 | (1,1,0) |
| 35.68 | 2.5167 | 1.3 | (2,1,-2) |
| 39.23 | 2.2966 | 46.7 | (2,-1,0) |
| 44.10 | 2.0535 | 1.9 | (1,-2,2) |
| 44.49 | 2.0365 | 7.6 | (1,3,-3) |
| 44.49 | 2.0365 | 7.6 | (3,1,-1) |
| 44.72 | 2.0265 | 1.4 | (2,3,-3) |
| 44.72 | 2.0265 | 1.4 | (3,2,-2) |
| 44.80 | 2.0230 | 5.0 | (2,2,-3) |
| 46.24 | 1.9634 | 2.2 | (0,3,-2) |
| 49.73 | 1.8334 | 30.3 | (3,2,-3) |
| 50.57 | 1.8050 | 11.5 | (0,3,-3) |
| 50.57 | 1.8050 | 11.5 | (3,0,0) |
| 50.64 | 1.8026 | 1.7 | (1,-1,2) |
Energy Properties
Formation Energy/atom
-1.59857
eV/atom
Energy/atom
-26.91981
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.9198
eV/atom
Volume/atom
13.25
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.667
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2730
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5840
J/mol·K
Ω Parameter
0.8210
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.403%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7853
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.077
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9183
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3250334
Reference Citation
The crystal structure and related material properties of SmTh2(BN2)2 were obtained from the Materials Project database (MP-ID: mp-3250334, 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_SmTh2(BN2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45392584
_cell_length_b 6.45392644
_cell_length_c 6.45392683
_cell_angle_alpha 148.07376420
_cell_angle_beta 121.80468114
_cell_angle_gamma 67.92902366
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTh2(BN2)2
_chemical_formula_sum 'Sm1 Th2 B2 N4'
_cell_volume 119.27611201
_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 0.30410139 0.80410139 0.50000000 1.0
Th Th1 1 0.70006985 0.20006985 0.50000000 1.0
Th Th2 1 0.00102507 0.00102507 1.00000000 1.0
B B3 1 0.35943711 0.49846782 0.86096929 1.0
B B4 1 0.63749853 0.49846782 0.13903071 1.0
N N5 1 0.35867546 0.61965391 0.73902155 1.0
N N6 1 0.88063136 0.61965391 0.26097845 1.0
N N7 1 0.11728821 0.37928112 0.73800610 1.0
N N8 1 0.64127502 0.37928112 0.26199390 1.0
