Sc2Cr2ReSi4
高熵材料 HEAMP-ID: mp-3295215 · Space group: P4_12_12 (#92)
Basic Information
Formula
Sc2Cr2ReSi4
MP-ID
mp-3295215
Elements
4
Sites
36
Density
6.2016
g/cm³
Volume
527.44
ų
Cell a
6.5605
Å
Cell b
6.5605
Å
Cell c
12.2544
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_12_12
Point Group
422
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 15.32 | 5.7838 | 100.0 | (1,0,1) |
| 19.13 | 4.6390 | 8.8 | (1,1,0) |
| 19.83 | 4.4780 | 39.5 | (1,0,2) |
| 20.47 | 4.3385 | 8.4 | (1,1,1) |
| 24.06 | 3.6985 | 44.2 | (1,1,2) |
| 25.69 | 3.4676 | 28.5 | (1,0,3) |
| 27.19 | 3.2803 | 6.8 | (2,0,0) |
| 28.16 | 3.1687 | 14.2 | (2,0,1) |
| 29.13 | 3.0657 | 25.2 | (1,1,3) |
| 29.15 | 3.0636 | 11.1 | (0,0,4) |
| 30.47 | 2.9340 | 31.3 | (2,1,0) |
| 30.92 | 2.8919 | 6.0 | (2,0,2) |
| 31.35 | 2.8533 | 28.3 | (2,1,1) |
| 35.09 | 2.5577 | 24.1 | (2,0,3) |
| 35.10 | 2.5564 | 2.3 | (1,1,4) |
| 37.75 | 2.3830 | 71.0 | (2,1,3) |
| 38.82 | 2.3195 | 7.3 | (2,2,0) |
| 39.24 | 2.2959 | 14.7 | (1,0,5) |
| 39.54 | 2.2790 | 57.2 | (2,2,1) |
| 40.28 | 2.2390 | 9.6 | (2,0,4) |
| 41.63 | 2.1693 | 15.8 | (2,2,2) |
| 41.68 | 2.1670 | 69.6 | (1,1,5) |
| 42.67 | 2.1190 | 34.0 | (2,1,4) |
| 43.63 | 2.0746 | 10.5 | (3,1,0) |
Energy Properties
Formation Energy/atom
-0.58764
eV/atom
Energy/atom
-16.19313
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.1931
eV/atom
Volume/atom
14.65
ų
c/a Ratio
1.8679
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.7494
μB
Mag. Ordering
FiM
Mag. Sites
16
Magnetization/Volume
0.024170
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
1.2730
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5840
J/mol·K
Ω Parameter
0.5151
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.291%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2181
smaller = more stable mixing
VEC
4.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-41.540
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-3295215
Reference Citation
The crystal structure and related material properties of Sc2Cr2ReSi4 were obtained from the Materials Project database (MP-ID: mp-3295215, 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_Sc2Cr2ReSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56054302
_cell_length_b 6.56054302
_cell_length_c 12.25444229
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Cr2ReSi4
_chemical_formula_sum 'Sc8 Cr8 Re4 Si16'
_cell_volume 527.44007645
_cell_formula_units_Z 4
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 0.00297067 0.66470990 0.02852280 1.0
Sc Sc1 1 0.99702933 0.33529010 0.52852280 1.0
Sc Sc2 1 0.33529010 0.99702933 0.47147720 1.0
Sc Sc3 1 0.16470990 0.49702933 0.77852280 1.0
Sc Sc4 1 0.83529010 0.50297067 0.27852280 1.0
Sc Sc5 1 0.49702933 0.16470990 0.22147720 1.0
Sc Sc6 1 0.50297067 0.83529010 0.72147720 1.0
Sc Sc7 1 0.66470990 0.00297067 0.97147720 1.0
Cr Cr8 1 0.00949049 0.82472396 0.62640804 1.0
Cr Cr9 1 0.99050951 0.17527604 0.12640804 1.0
Cr Cr10 1 0.82472396 0.00949049 0.37359196 1.0
Cr Cr11 1 0.32472396 0.49050951 0.37640804 1.0
Cr Cr12 1 0.67527604 0.50949049 0.87640804 1.0
Cr Cr13 1 0.49050951 0.32472396 0.62359196 1.0
Cr Cr14 1 0.50949049 0.67527604 0.12359196 1.0
Cr Cr15 1 0.17527604 0.99050951 0.87359196 1.0
Re Re16 1 0.66661968 0.66661968 0.50000000 1.0
Re Re17 1 0.16661968 0.83338032 0.25000000 1.0
Re Re18 1 0.33338032 0.33338032 0.00000000 1.0
Re Re19 1 0.83338032 0.16661968 0.75000000 1.0
Si Si20 1 0.03209044 0.71441915 0.43448359 1.0
Si Si21 1 0.61836176 0.30080137 0.43227789 1.0
Si Si22 1 0.38163824 0.69919863 0.93227789 1.0
Si Si23 1 0.19919863 0.11836176 0.68227789 1.0
Si Si24 1 0.30080137 0.61836176 0.56772211 1.0
Si Si25 1 0.69919863 0.38163824 0.06772211 1.0
Si Si26 1 0.80080137 0.88163824 0.18227789 1.0
Si Si27 1 0.11836176 0.19919863 0.31772211 1.0
Si Si28 1 0.96790956 0.28558085 0.93448359 1.0
Si Si29 1 0.71441915 0.03209044 0.56551641 1.0
Si Si30 1 0.21441915 0.46790956 0.18448359 1.0
Si Si31 1 0.78558085 0.53209044 0.68448359 1.0
Si Si32 1 0.46790956 0.21441915 0.81551641 1.0
Si Si33 1 0.53209044 0.78558085 0.31551641 1.0
Si Si34 1 0.28558085 0.96790956 0.06551641 1.0
Si Si35 1 0.88163824 0.80080137 0.81772211 1.0
