Basic Information
Formula
U2Cr3Si
MP-ID
mp-9394
Elements
3
Sites
12
Density
11.9748
g/cm³
Volume
183.08
ų
Cell a
5.1207
Å
Cell b
5.1207
Å
Cell c
8.0623
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 20.02 | 4.4346 | 41.1 | (1,0,-1,0) |
| 22.05 | 4.0311 | 2.0 | (0,0,0,2) |
| 22.89 | 3.8856 | 44.2 | (1,0,-1,1) |
| 29.96 | 2.9829 | 10.0 | (1,0,-1,2) |
| 35.05 | 2.5603 | 63.5 | (2,-1,-1,0) |
| 39.20 | 2.2983 | 100.0 | (1,0,-1,3) |
| 40.69 | 2.2173 | 11.9 | (2,0,-2,0) |
| 40.69 | 2.2173 | 5.9 | (2,-2,0,0) |
| 41.80 | 2.1613 | 37.0 | (2,-1,-1,2) |
| 42.27 | 2.1379 | 47.3 | (2,0,-2,1) |
| 49.69 | 1.8349 | 7.8 | (1,0,-1,4) |
| 53.58 | 1.7103 | 14.7 | (2,0,-2,3) |
| 54.77 | 1.6761 | 5.3 | (3,-1,-2,0) |
| 56.04 | 1.6410 | 10.3 | (3,-1,-2,1) |
| 58.26 | 1.5837 | 12.4 | (2,-1,-1,4) |
| 59.75 | 1.5477 | 4.1 | (3,-1,-2,2) |
| 61.16 | 1.5154 | 2.2 | (1,0,-1,5) |
| 62.87 | 1.4782 | 12.5 | (3,0,-3,0) |
| 65.65 | 1.4222 | 43.0 | (3,-1,-2,3) |
| 67.49 | 1.3878 | 9.1 | (3,0,-3,2) |
| 70.02 | 1.3437 | 5.3 | (0,0,0,6) |
| 72.48 | 1.3041 | 7.4 | (2,0,-2,5) |
| 73.48 | 1.2887 | 6.1 | (3,-1,-2,4) |
| 73.67 | 1.2860 | 4.8 | (1,0,-1,6) |
Energy Properties
Formation Energy/atom
-0.01568
eV/atom
Energy/atom
-35.66199
eV/atom
Energy above Hull
0.1361
eV/atom
Uncorrected Energy
-9.5855
eV/atom
Volume/atom
15.26
ų
c/a Ratio
1.5745
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3805
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.002080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.167
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
1.1602
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.761%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1814
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.333
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9394
Reference Citation
The crystal structure and related material properties of U2Cr3Si were obtained from the Materials Project database (MP-ID: mp-9394, 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_U2Cr3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12067197
_cell_length_b 5.12067197
_cell_length_c 8.06224600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999959
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Cr3Si
_chemical_formula_sum 'U4 Cr6 Si2'
_cell_volume 183.07986789
_cell_formula_units_Z 2
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
U U0 1 0.33333300 0.66666700 0.08595600 1.0
U U1 1 0.66666700 0.33333300 0.58595600 1.0
U U2 1 0.66666700 0.33333300 0.91404400 1.0
U U3 1 0.33333300 0.66666700 0.41404400 1.0
Cr Cr4 1 0.34460200 0.17230100 0.25000000 1.0
Cr Cr5 1 0.82769900 0.65539800 0.25000000 1.0
Cr Cr6 1 0.82769900 0.17230100 0.25000000 1.0
Cr Cr7 1 0.17230100 0.34460200 0.75000000 1.0
Cr Cr8 1 0.17230100 0.82769900 0.75000000 1.0
Cr Cr9 1 0.65539800 0.82769900 0.75000000 1.0
Si Si10 1 0.00000000 0.00000000 0.00000000 1.0
Si Si11 1 0.00000000 0.00000000 0.50000000 1.0
