PrCu2
Traditional Materials TRAMP-ID: mp-1071904 · Space group: Imma (#74)
Basic Information
Formula
PrCu2
MP-ID
mp-1071904
Elements
2
Sites
6
Density
7.6542
g/cm³
Volume
116.28
ų
Cell a
4.3111
Å
Cell b
5.6236
Å
Cell c
5.6236
Å
α Angle
80.57
°
β Angle
67.46
°
γ Angle
67.46
°
Space Group
Imma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 23.87 | 3.7273 | 15.3 | (1,1,1) |
| 23.99 | 3.7089 | 6.1 | (0,1,1) |
| 34.19 | 2.6224 | 10.0 | (1,2,1) |
| 34.19 | 2.6224 | 10.0 | (1,0,-1) |
| 34.46 | 2.6028 | 100.0 | (1,2,0) |
| 34.54 | 2.5965 | 44.9 | (0,2,0) |
| 38.45 | 2.3410 | 6.0 | (0,2,1) |
| 39.09 | 2.3042 | 11.9 | (0,2,-1) |
| 41.91 | 2.1555 | 28.7 | (2,1,1) |
| 42.13 | 2.1449 | 23.5 | (1,2,2) |
| 42.13 | 2.1449 | 23.5 | (1,-1,-1) |
| 50.18 | 1.8181 | 9.1 | (0,2,-2) |
| 52.89 | 1.7310 | 2.5 | (0,3,0) |
| 55.39 | 1.6586 | 1.6 | (1,3,2) |
| 55.39 | 1.6586 | 1.6 | (1,-1,-2) |
| 55.40 | 1.6585 | 11.3 | (2,3,1) |
| 55.40 | 1.6585 | 11.3 | (2,1,-1) |
| 55.63 | 1.6520 | 7.9 | (0,3,1) |
| 56.30 | 1.6341 | 3.6 | (1,3,-1) |
| 56.30 | 1.6341 | 3.6 | (1,2,-2) |
| 56.36 | 1.6325 | 3.1 | (0,3,-1) |
| 58.18 | 1.5857 | 1.8 | (2,3,2) |
| 58.18 | 1.5857 | 1.8 | (2,0,-1) |
| 58.65 | 1.5741 | 3.4 | (2,3,0) |
Energy Properties
Formation Energy/atom
-0.17322
eV/atom
Energy/atom
-17.20573
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.2057
eV/atom
Volume/atom
19.38
ų
c/a Ratio
1.3044
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
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
0.788
Family
Cu-based Alloy
Matrix Element
Cu · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1071904
Reference Citation
The crystal structure and related material properties of PrCu2 were obtained from the Materials Project database (MP-ID: mp-1071904, 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_PrCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31107816
_cell_length_b 5.62356106
_cell_length_c 5.62356106
_cell_angle_alpha 80.57232982
_cell_angle_beta 67.46143576
_cell_angle_gamma 67.46143576
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCu2
_chemical_formula_sum 'Pr2 Cu4'
_cell_volume 116.28186733
_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
Pr Pr0 1 0.53197425 0.71802575 0.21802575 1.0
Pr Pr1 1 0.46802575 0.28197425 0.78197425 1.0
Cu Cu2 1 0.16595971 0.29069041 0.37738818 1.0
Cu Cu3 1 0.83404029 0.70930959 0.62261182 1.0
Cu Cu4 1 0.83404029 0.12261182 0.20930959 1.0
Cu Cu5 1 0.16595971 0.87738818 0.79069041 1.0
