CrAu4
Traditional Materials TRAMP-ID: mp-1070789 · Space group: I4/m (#87)
Basic Information
Formula
CrAu4
MP-ID
mp-1070789
Elements
2
Sites
5
Density
16.2634
g/cm³
Volume
85.75
ų
Cell a
5.0173
Å
Cell b
5.0173
Å
Cell c
5.0208
Å
α Angle
99.46
°
β Angle
99.52
°
γ Angle
132.06
°
Space Group
I4/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 19.34 | 4.5886 | 6.0 | (0,0,1) |
| 19.36 | 4.5846 | 6.0 | (1,-1,0) |
| 25.81 | 3.4516 | 8.1 | (1,0,-1) |
| 25.82 | 3.4511 | 8.1 | (0,1,-1) |
| 27.49 | 3.2441 | 4.3 | (1,-1,-1) |
| 27.51 | 3.2423 | 4.3 | (1,-1,1) |
| 38.06 | 2.3643 | 3.0 | (1,0,-2) |
| 38.07 | 2.3637 | 100.0 | (0,1,-2) |
| 38.08 | 2.3632 | 99.9 | (2,-1,-1) |
| 38.09 | 2.3627 | 3.0 | (1,-2,1) |
| 39.27 | 2.2943 | 1.1 | (0,0,2) |
| 39.30 | 2.2923 | 1.1 | (2,-2,0) |
| 44.13 | 2.0522 | 33.0 | (1,-1,-2) |
| 44.15 | 2.0513 | 1.3 | (1,-1,2) |
| 44.15 | 2.0511 | 1.3 | (2,-2,-1) |
| 44.17 | 2.0502 | 32.9 | (2,-2,1) |
| 44.45 | 2.0382 | 32.5 | (1,1,-1) |
| 48.90 | 1.8627 | 1.2 | (1,1,-2) |
| 48.90 | 1.8624 | 1.2 | (2,0,-1) |
| 53.06 | 1.7258 | 1.5 | (2,0,-2) |
| 53.07 | 1.7256 | 1.5 | (0,2,-2) |
| 55.84 | 1.6465 | 1.7 | (1,0,-3) |
| 55.89 | 1.6452 | 1.6 | (2,-3,1) |
| 63.37 | 1.4677 | 1.1 | (3,-2,-2) |
Energy Properties
Formation Energy/atom
-0.07082
eV/atom
Energy/atom
-43.55346
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.5535
eV/atom
Volume/atom
17.15
ų
c/a Ratio
1.0007
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0423
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.047140
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.800
Element Family
N/A
Solute Fraction
0.200
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.889
Family
Binary Alloy
Matrix Element
Au · 0.800
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1070789
Reference Citation
The crystal structure and related material properties of CrAu4 were obtained from the Materials Project database (MP-ID: mp-1070789, 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_CrAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01725223
_cell_length_b 5.01725223
_cell_length_c 5.02084352
_cell_angle_alpha 99.46492549
_cell_angle_beta 99.51848336
_cell_angle_gamma 132.06354184
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAu4
_chemical_formula_sum 'Cr1 Au4'
_cell_volume 85.75243493
_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
Cr Cr0 1 -0.00000000 0.00000000 0.00000000 1.0
Au Au1 1 0.39757054 0.20319550 0.60076604 1.0
Au Au2 1 0.60242946 0.79680450 0.39923396 1.0
Au Au3 1 0.79678760 0.39754670 0.19433430 1.0
Au Au4 1 0.20321240 0.60245330 0.80566570 1.0
