Sm2BeCoSi4
高熵材料 HEAMP-ID: mp-3250719 · Space group: Amm2 (#38)
Basic Information
Formula
Sm2BeCoSi4
MP-ID
mp-3250719
Elements
4
Sites
8
Density
6.0025
g/cm³
Volume
133.07
ų
Cell a
8.5007
Å
Cell b
8.5007
Å
Cell c
3.9677
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
152.35
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 10.72 | 8.2544 | 6.6 | (1,-1,0) |
| 21.53 | 4.1272 | 26.9 | (2,-2,0) |
| 22.41 | 3.9677 | 2.2 | (0,0,1) |
| 22.54 | 3.9453 | 33.3 | (1,0,0) |
| 24.90 | 3.5760 | 49.7 | (1,-1,1) |
| 27.28 | 3.2686 | 10.4 | (2,-1,0) |
| 31.27 | 2.8603 | 12.5 | (2,-2,1) |
| 31.99 | 2.7976 | 24.2 | (0,1,1) |
| 31.99 | 2.7976 | 24.2 | (1,0,1) |
| 32.54 | 2.7515 | 9.9 | (3,-3,0) |
| 35.02 | 2.5624 | 29.4 | (2,-3,0) |
| 35.02 | 2.5624 | 29.4 | (3,-2,0) |
| 35.59 | 2.5228 | 100.0 | (2,-1,1) |
| 39.87 | 2.2610 | 34.5 | (3,-3,1) |
| 41.97 | 2.1525 | 6.7 | (3,-2,1) |
| 43.87 | 2.0636 | 3.1 | (4,-4,0) |
| 44.60 | 2.0315 | 25.4 | (1,1,0) |
| 45.73 | 1.9838 | 23.6 | (0,0,2) |
| 49.81 | 1.8308 | 13.2 | (4,-4,1) |
| 50.04 | 1.8227 | 3.1 | (1,-3,0) |
| 50.04 | 1.8227 | 3.1 | (3,-1,0) |
| 50.30 | 1.8140 | 6.6 | (4,-3,1) |
| 51.08 | 1.7880 | 5.8 | (2,-2,2) |
| 51.57 | 1.7724 | 7.8 | (1,0,2) |
Energy Properties
Formation Energy/atom
-0.67449
eV/atom
Energy/atom
-14.69113
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.6911
eV/atom
Volume/atom
16.63
ų
c/a Ratio
0.4668
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
1.0638
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.890%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3094
smaller = more stable mixing
VEC
4.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.128
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3250719
Reference Citation
The crystal structure and related material properties of Sm2BeCoSi4 were obtained from the Materials Project database (MP-ID: mp-3250719, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Sm2BeCoSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50071298
_cell_length_b 8.50071371
_cell_length_c 3.96767687
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.34706100
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2BeCoSi4
_chemical_formula_sum 'Sm2 Be1 Co1 Si4'
_cell_volume 133.06759870
_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 0.11326292 0.88673708 0.25000000 1.0
Sm Sm1 1 0.89779945 0.10220055 0.75000000 1.0
Be Be2 1 0.67168042 0.32831958 0.75000000 1.0
Co Co3 1 0.31754988 0.68245012 0.25000000 1.0
Si Si4 1 0.75372523 0.24627477 0.25000000 1.0
Si Si5 1 0.25359964 0.74640036 0.75000000 1.0
Si Si6 1 0.53734300 0.46265700 0.75000000 1.0
Si Si7 1 0.45503846 0.54496154 0.25000000 1.0
