ZrCu
Traditional Materials TRAMP-ID: mp-1080022 · Space group: Cm (#8)
Basic Information
Formula
ZrCu
MP-ID
mp-1080022
Elements
2
Sites
8
Density
7.4072
g/cm³
Volume
138.78
ų
Cell a
5.2641
Å
Cell b
5.2641
Å
Cell c
5.2693
Å
α Angle
82.04
°
β Angle
82.04
°
γ Angle
102.88
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
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 |
|---|---|---|---|
| 17.26 | 5.1376 | 5.4 | (0,0,1) |
| 27.77 | 3.2123 | 17.2 | (1,-1,1) |
| 34.93 | 2.5688 | 43.5 | (0,0,2) |
| 35.54 | 2.5260 | 79.0 | (2,0,0) |
| 35.60 | 2.5220 | 9.9 | (2,-1,0) |
| 36.23 | 2.4797 | 45.5 | (1,1,-1) |
| 36.35 | 2.4717 | 5.4 | (1,0,2) |
| 36.79 | 2.4429 | 100.0 | (2,0,1) |
| 38.36 | 2.3467 | 7.0 | (2,-1,1) |
| 39.82 | 2.2636 | 31.3 | (1,1,2) |
| 41.23 | 2.1893 | 6.0 | (2,-1,-1) |
| 41.43 | 2.1792 | 81.9 | (1,-1,2) |
| 42.17 | 2.1429 | 2.0 | (1,0,-2) |
| 42.56 | 2.1241 | 54.6 | (2,0,-1) |
| 43.58 | 2.0766 | 7.8 | (2,1,1) |
| 43.85 | 2.0647 | 4.8 | (2,1,0) |
| 44.00 | 2.0581 | 57.1 | (2,-2,0) |
| 45.74 | 1.9835 | 31.2 | (2,0,2) |
| 47.60 | 1.9105 | 1.5 | (2,-2,1) |
| 48.31 | 1.8840 | 3.2 | (2,-1,2) |
| 50.25 | 1.8157 | 1.5 | (1,1,-2) |
| 50.40 | 1.8107 | 2.0 | (2,1,2) |
| 51.10 | 1.7874 | 1.4 | (2,1,-1) |
| 54.90 | 1.6724 | 3.0 | (1,1,3) |
Energy Properties
Formation Energy/atom
-0.12743
eV/atom
Energy/atom
-6.45089
eV/atom
Energy above Hull
0.0225
eV/atom
Uncorrected Energy
-16.9445
eV/atom
Volume/atom
17.35
ų
c/a Ratio
1.0010
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0213
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000150
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.819
Family
Zr-based Alloy
Matrix Element
Zr · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1080022
Reference Citation
The crystal structure and related material properties of ZrCu were obtained from the Materials Project database (MP-ID: mp-1080022, 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_ZrCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26407519
_cell_length_b 5.26407519
_cell_length_c 5.26934106
_cell_angle_alpha 82.03722480
_cell_angle_beta 82.03722480
_cell_angle_gamma 102.87720824
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCu
_chemical_formula_sum 'Zr4 Cu4'
_cell_volume 138.78418478
_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
Zr Zr0 1 0.90843644 0.90843644 0.98985520 1.0
Zr Zr1 1 0.41061557 0.41061557 0.02184602 1.0
Zr Zr2 1 0.82325079 0.26687567 0.40986087 1.0
Zr Zr3 1 0.26687567 0.82325079 0.40986087 1.0
Cu Cu4 1 0.71686171 0.71686171 0.54793125 1.0
Cu Cu5 1 0.30203892 0.30203892 0.56480113 1.0
Cu Cu6 1 0.44754888 0.94785102 0.85015532 1.0
Cu Cu7 1 0.94785102 0.44754888 0.85015532 1.0
