La2Re2Si2C
高熵材料 HEAMP-ID: mp-1025245 · Space group: C2/m (#12)
Basic Information
Formula
La2Re2Si2C
MP-ID
mp-1025245
Elements
4
Sites
7
Density
8.8287
g/cm³
Volume
135.12
ų
Cell a
6.0444
Å
Cell b
6.0444
Å
Cell c
7.3258
Å
α Angle
54.40
°
β Angle
54.40
°
γ Angle
40.03
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 15.41 | 5.7504 | 41.5 | (0,0,1) |
| 15.91 | 5.5708 | 1.5 | (1,1,1) |
| 19.92 | 4.4580 | 8.4 | (1,1,0) |
| 23.71 | 3.7530 | 5.4 | (1,0,0) |
| 24.31 | 3.6610 | 7.9 | (1,1,2) |
| 24.72 | 3.6021 | 23.3 | (1,0,1) |
| 31.11 | 2.8752 | 1.1 | (0,0,2) |
| 31.69 | 2.8238 | 7.3 | (1,0,-1) |
| 32.14 | 2.7854 | 17.9 | (2,2,2) |
| 32.14 | 2.7854 | 44.5 | (1,1,-1) |
| 32.20 | 2.7803 | 96.0 | (2,1,1) |
| 32.89 | 2.7233 | 9.1 | (2,2,1) |
| 33.98 | 2.6386 | 100.0 | (1,0,2) |
| 37.25 | 2.4138 | 32.7 | (2,1,0) |
| 37.90 | 2.3737 | 8.4 | (1,1,3) |
| 38.56 | 2.3349 | 30.2 | (2,2,3) |
| 43.03 | 2.1022 | 2.7 | (2,1,3) |
| 43.76 | 2.0687 | 31.1 | (1,-1,0) |
| 44.41 | 2.0400 | 3.7 | (1,0,-2) |
| 45.55 | 1.9913 | 3.3 | (3,2,2) |
| 46.66 | 1.9466 | 5.1 | (1,-1,1) |
| 47.04 | 1.9318 | 5.5 | (1,1,-2) |
| 47.29 | 1.9221 | 6.9 | (1,0,3) |
| 47.43 | 1.9168 | 3.2 | (0,0,3) |
Energy Properties
Formation Energy/atom
-0.54805
eV/atom
Energy/atom
-8.38375
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.3838
eV/atom
Volume/atom
19.30
ų
c/a Ratio
1.2120
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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
La · 0.286
Element Family
Lanthanide
Solute Fraction
0.714
Interstitial Fraction
0.429
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3518
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2387
J/mol·K
Ω Parameter
0.5894
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.578%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4741
smaller = more stable mixing
VEC
4.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-44.951
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9751
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025245
Reference Citation
The crystal structure and related material properties of La2Re2Si2C were obtained from the Materials Project database (MP-ID: mp-1025245, 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_La2Re2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04440036
_cell_length_b 6.04440036
_cell_length_c 7.32576270
_cell_angle_alpha 54.39865124
_cell_angle_beta 54.39865124
_cell_angle_gamma 40.02817208
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Re2Si2C
_chemical_formula_sum 'La2 Re2 Si2 C1'
_cell_volume 135.12122193
_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
La La0 1 0.43062800 0.43062800 0.30323400 1.0
La La1 1 0.56937200 0.56937200 0.69676600 1.0
Re Re2 1 0.79884400 0.79884400 0.08634500 1.0
Re Re3 1 0.20115600 0.20115600 0.91365500 1.0
Si Si4 1 0.84261300 0.84261300 0.71247600 1.0
Si Si5 1 0.15738700 0.15738700 0.28752400 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
