PrCu6
Traditional Materials TRAMP-ID: mp-30698 · Space group: Pnma (#62)
Basic Information
Formula
PrCu6
MP-ID
mp-30698
Elements
2
Sites
28
Density
8.4719
g/cm³
Volume
409.40
ų
Cell a
5.0832
Å
Cell b
8.0044
Å
Cell c
10.0620
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 14.14 | 6.2641 | 2.1 | (0,1,1) |
| 20.85 | 4.2595 | 5.5 | (0,1,2) |
| 22.21 | 4.0022 | 2.8 | (0,2,0) |
| 22.53 | 3.9471 | 6.9 | (1,1,1) |
| 23.93 | 3.7188 | 1.2 | (0,2,1) |
| 28.38 | 3.1445 | 1.1 | (1,2,0) |
| 28.50 | 3.1320 | 11.1 | (0,2,2) |
| 29.77 | 3.0014 | 8.8 | (1,2,1) |
| 31.97 | 2.7995 | 26.1 | (1,0,3) |
| 33.61 | 2.6665 | 1.2 | (1,2,2) |
| 33.92 | 2.6426 | 9.6 | (1,1,3) |
| 34.79 | 2.5790 | 2.6 | (0,3,1) |
| 35.31 | 2.5416 | 38.5 | (2,0,0) |
| 37.48 | 2.3998 | 56.3 | (0,1,4) |
| 38.18 | 2.3572 | 13.9 | (0,3,2) |
| 38.21 | 2.3551 | 9.7 | (2,1,1) |
| 39.17 | 2.2999 | 100.0 | (1,3,1) |
| 39.27 | 2.2940 | 82.3 | (1,2,3) |
| 39.73 | 2.2686 | 29.6 | (2,0,2) |
| 41.37 | 2.1826 | 16.4 | (2,1,2) |
| 42.12 | 2.1455 | 32.0 | (2,2,0) |
| 42.26 | 2.1384 | 14.1 | (1,3,2) |
| 43.11 | 2.0984 | 30.5 | (2,2,1) |
| 43.33 | 2.0880 | 6.4 | (0,3,3) |
Energy Properties
Formation Energy/atom
-0.11400
eV/atom
Energy/atom
-13.61182
eV/atom
Energy above Hull
0.0106
eV/atom
Uncorrected Energy
-13.6118
eV/atom
Volume/atom
14.62
ų
c/a Ratio
1.9794
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 · 0.857
Element Family
N/A
Solute Fraction
0.143
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.782
Family
Cu-based Alloy
Matrix Element
Cu · 0.857
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30698
Reference Citation
The crystal structure and related material properties of PrCu6 were obtained from the Materials Project database (MP-ID: mp-30698, 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_PrCu6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08323188
_cell_length_b 8.00440284
_cell_length_c 10.06194754
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCu6
_chemical_formula_sum 'Pr4 Cu24'
_cell_volume 409.40289307
_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
Pr Pr0 1 0.75000000 0.73812158 0.56359583 1.0
Pr Pr1 1 0.25000000 0.26187842 0.43640417 1.0
Pr Pr2 1 0.75000000 0.23812158 0.93640417 1.0
Pr Pr3 1 0.25000000 0.76187842 0.06359583 1.0
Cu Cu4 1 0.75000000 0.85003920 0.85771082 1.0
Cu Cu5 1 0.25000000 0.14996080 0.14228918 1.0
Cu Cu6 1 0.75000000 0.35003920 0.64228918 1.0
Cu Cu7 1 0.25000000 0.64996080 0.35771082 1.0
Cu Cu8 1 0.75000000 0.18163970 0.24472939 1.0
Cu Cu9 1 0.25000000 0.81836030 0.75527061 1.0
Cu Cu10 1 0.75000000 0.68163970 0.25527061 1.0
Cu Cu11 1 0.25000000 0.31836030 0.74472939 1.0
Cu Cu12 1 0.75000000 0.43498993 0.40043231 1.0
Cu Cu13 1 0.25000000 0.56501007 0.59956769 1.0
Cu Cu14 1 0.75000000 0.93498993 0.09956769 1.0
Cu Cu15 1 0.25000000 0.06501007 0.90043231 1.0
Cu Cu16 1 0.75000000 0.09931114 0.48381029 1.0
Cu Cu17 1 0.25000000 0.90068886 0.51618971 1.0
Cu Cu18 1 0.75000000 0.59931114 0.01618971 1.0
Cu Cu19 1 0.25000000 0.40068886 0.98381029 1.0
Cu Cu20 1 0.99564848 0.56512467 0.81009059 1.0
Cu Cu21 1 0.49564848 0.43487533 0.18990941 1.0
Cu Cu22 1 0.50435152 0.06512467 0.68990941 1.0
Cu Cu23 1 0.00435152 0.93487533 0.31009059 1.0
Cu Cu24 1 0.00435152 0.43487533 0.18990941 1.0
Cu Cu25 1 0.50435152 0.56512467 0.81009059 1.0
Cu Cu26 1 0.49564848 0.93487533 0.31009059 1.0
Cu Cu27 1 0.99564848 0.06512467 0.68990941 1.0
