YCu2
Traditional Materials TRAMP-ID: mp-1077241 · Space group: Fd-3m (#227)
Basic Information
Formula
YCu2
MP-ID
mp-1077241
Elements
2
Sites
6
Density
6.9082
g/cm³
Volume
103.84
ų
Cell a
5.2759
Å
Cell b
5.2759
Å
Cell c
5.2759
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
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 |
|---|---|---|---|
| 33.98 | 2.6379 | 36.7 | (2,1,1) |
| 40.08 | 2.2496 | 100.0 | (2,2,1) |
| 41.95 | 2.1539 | 31.6 | (2,0,0) |
| 48.82 | 1.8653 | 1.7 | (2,2,0) |
| 60.82 | 1.5230 | 13.0 | (3,3,2) |
| 64.94 | 1.4359 | 29.7 | (3,3,1) |
| 71.53 | 1.3190 | 24.1 | (4,2,2) |
| 81.61 | 1.1797 | 5.5 | (4,3,1) |
| 85.30 | 1.1378 | 10.1 | (4,4,3) |
| 86.53 | 1.1248 | 10.0 | (4,4,2) |
Energy Properties
Formation Energy/atom
-0.14040
eV/atom
Energy/atom
-14.14280
eV/atom
Energy above Hull
0.1061
eV/atom
Uncorrected Energy
-5.0432
eV/atom
Volume/atom
17.31
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0028
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.797
Family
Cu-based Alloy
Matrix Element
Cu · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1077241
Reference Citation
The crystal structure and related material properties of YCu2 were obtained from the Materials Project database (MP-ID: mp-1077241, 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_YCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27585804
_cell_length_b 5.27585804
_cell_length_c 5.27585804
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCu2
_chemical_formula_sum 'Y2 Cu4'
_cell_volume 103.83991098
_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
Y Y0 1 0.50000000 0.50000000 0.50000000 1.0
Y Y1 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu2 1 0.62500000 0.12500000 0.12500000 1.0
Cu Cu3 1 0.12500000 0.62500000 0.12500000 1.0
Cu Cu4 1 0.12500000 0.12500000 0.62500000 1.0
Cu Cu5 1 0.12500000 0.12500000 0.12500000 1.0
