ZrCu
Traditional Materials TRAMP-ID: mp-1067210 · Space group: P2_1/m (#11)
Basic Information
Formula
ZrCu
MP-ID
mp-1067210
Elements
2
Sites
4
Density
7.2304
g/cm³
Volume
71.09
ų
Cell a
4.1382
Å
Cell b
3.2422
Å
Cell c
5.5096
Å
α Angle
74.09
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 16.73 | 5.2985 | 4.1 | (0,0,1) |
| 27.35 | 3.2614 | 21.1 | (1,0,1) |
| 33.84 | 2.6493 | 33.0 | (0,0,2) |
| 36.07 | 2.4902 | 82.2 | (1,1,0) |
| 36.35 | 2.4717 | 100.0 | (1,1,1) |
| 37.26 | 2.4135 | 47.3 | (0,1,-1) |
| 38.07 | 2.3638 | 39.5 | (0,1,2) |
| 40.43 | 2.2312 | 99.5 | (1,0,2) |
| 43.40 | 2.0849 | 41.2 | (1,1,-1) |
| 43.75 | 2.0691 | 62.5 | (2,0,0) |
| 44.12 | 2.0526 | 35.7 | (1,1,2) |
| 50.99 | 1.7911 | 2.5 | (0,1,-2) |
| 52.05 | 1.7571 | 4.1 | (0,1,3) |
| 55.94 | 1.6438 | 2.6 | (1,1,-2) |
| 56.43 | 1.6307 | 14.6 | (2,0,2) |
| 56.66 | 1.6244 | 14.1 | (1,0,3) |
| 56.80 | 1.6207 | 27.6 | (0,2,1) |
| 56.93 | 1.6174 | 3.1 | (1,1,3) |
| 58.78 | 1.5709 | 23.9 | (2,1,-1) |
| 59.36 | 1.5569 | 20.7 | (2,1,2) |
| 63.80 | 1.4589 | 2.9 | (1,2,0) |
| 64.53 | 1.4440 | 1.2 | (1,2,2) |
| 67.06 | 1.3956 | 3.8 | (0,2,-1) |
| 67.77 | 1.3828 | 14.1 | (0,1,-3) |
Energy Properties
Formation Energy/atom
-0.12505
eV/atom
Energy/atom
-6.44850
eV/atom
Energy above Hull
0.0249
eV/atom
Uncorrected Energy
-6.4485
eV/atom
Volume/atom
17.77
ų
c/a Ratio
1.3314
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.818
Family
Zr-based Alloy
Matrix Element
Zr · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1067210
Reference Citation
The crystal structure and related material properties of ZrCu were obtained from the Materials Project database (MP-ID: mp-1067210, 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 4.13821600
_cell_length_b 3.24218900
_cell_length_c 5.50956305
_cell_angle_alpha 74.08954990
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCu
_chemical_formula_sum 'Zr2 Cu2'
_cell_volume 71.08931676
_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
Zr Zr0 1 0.75000000 0.64740200 0.19367500 1.0
Zr Zr1 1 0.25000000 0.35259800 0.80632500 1.0
Cu Cu2 1 0.75000000 0.94078300 0.63769700 1.0
Cu Cu3 1 0.25000000 0.05921700 0.36230300 1.0
