ZrCrFe
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631429 · Space group: F-43m (#216)
Basic Information
Formula
ZrCrFe
MP-ID
mp-631429
Elements
3
Sites
3
Density
6.5869
g/cm³
Volume
50.18
ų
Cell a
4.1403
Å
Cell b
4.1403
Å
Cell c
4.1403
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.36 | 3.3805 | 26.5 | (1,1,1) |
| 30.54 | 2.9276 | 31.6 | (1,1,0) |
| 43.73 | 2.0701 | 100.0 | (2,1,1) |
| 51.78 | 1.7654 | 11.3 | (2,2,1) |
| 54.27 | 1.6903 | 8.1 | (2,2,2) |
| 63.56 | 1.4638 | 15.2 | (2,2,0) |
| 70.05 | 1.3433 | 4.3 | (3,2,2) |
| 72.15 | 1.3093 | 10.2 | (3,2,1) |
| 80.33 | 1.1952 | 29.7 | (3,3,2) |
| 86.34 | 1.1268 | 3.3 | (3,3,3) |
Energy Properties
Formation Energy/atom
0.73307
eV/atom
Energy/atom
-8.15719
eV/atom
Energy above Hull
0.8896
eV/atom
Uncorrected Energy
-8.1572
eV/atom
Volume/atom
16.73
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.5976
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.011910
μB/ų
Elastic Properties
KVRH
88.405
GPa
GVRH
20.655
GPa
Young's Modulus E
57.488
GPa
Poisson Ratio ν
0.392
Pugh Ratio K/G
4.280
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
-8.507
Lame λ
74.635
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.1031
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.288%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2076
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.889
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.355
Family
Zr-rich Multi-Component
Matrix Element
Zr · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-8.5070
Homogeneous Poisson ν
0.3920
Debye Temperature
233.0
K
Sound Velocity
2,002.3
m/s
Homogeneity
0.3920
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631429
Reference Citation
The crystal structure and related material properties of ZrCrFe were obtained from the Materials Project database (MP-ID: mp-631429, 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_ZrCrFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14025304
_cell_length_b 4.14025304
_cell_length_c 4.14025304
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrFe
_chemical_formula_sum 'Zr1 Cr1 Fe1'
_cell_volume 50.18404410
_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
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr1 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1.0
