PrAu2
Traditional Materials TRAMP-ID: mp-30415 · Space group: Imma (#74)
Basic Information
Formula
PrAu2
MP-ID
mp-30415
Elements
2
Sites
6
Density
12.6678
g/cm³
Volume
140.22
ų
Cell a
4.5578
Å
Cell b
6.0284
Å
Cell c
6.0284
Å
α Angle
73.91
°
β Angle
67.79
°
γ Angle
67.79
°
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 |
|---|---|---|---|
| 16.08 | 5.5123 | 3.6 | (0,1,0) |
| 20.93 | 4.2441 | 1.3 | (0,1,1) |
| 22.14 | 4.0155 | 7.3 | (1,1,1) |
| 24.56 | 3.6244 | 27.9 | (0,1,-1) |
| 31.33 | 2.8550 | 15.8 | (1,2,1) |
| 31.33 | 2.8550 | 5.3 | (1,0,-1) |
| 32.49 | 2.7561 | 46.3 | (0,2,0) |
| 33.30 | 2.6905 | 88.7 | (1,2,0) |
| 33.30 | 2.6905 | 29.6 | (1,1,-1) |
| 34.01 | 2.6357 | 2.9 | (0,2,1) |
| 37.41 | 2.4039 | 100.0 | (1,2,2) |
| 38.75 | 2.3239 | 8.4 | (0,2,-1) |
| 38.75 | 2.3239 | 8.4 | (0,1,-2) |
| 39.55 | 2.2789 | 48.5 | (2,1,1) |
| 42.60 | 2.1221 | 3.4 | (0,2,2) |
| 45.27 | 2.0033 | 21.7 | (1,3,1) |
| 45.27 | 2.0033 | 7.2 | (1,0,-2) |
| 47.11 | 1.9292 | 10.4 | (2,2,0) |
| 47.69 | 1.9071 | 6.0 | (1,3,0) |
| 47.69 | 1.9071 | 2.0 | (1,1,-2) |
| 49.61 | 1.8374 | 1.1 | (0,3,0) |
| 49.61 | 1.8374 | 1.1 | (0,0,3) |
| 49.79 | 1.8313 | 18.1 | (0,3,1) |
| 50.35 | 1.8122 | 14.8 | (0,2,-2) |
Energy Properties
Formation Energy/atom
-0.75649
eV/atom
Energy/atom
-4.53757
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-44.3735
eV/atom
Volume/atom
23.37
ų
c/a Ratio
1.3227
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
Au · 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
Binary Alloy
Matrix Element
Au · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30415
Reference Citation
The crystal structure and related material properties of PrAu2 were obtained from the Materials Project database (MP-ID: mp-30415, 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_PrAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55775252
_cell_length_b 6.02842640
_cell_length_c 6.02842641
_cell_angle_alpha 73.91428619
_cell_angle_beta 67.78879104
_cell_angle_gamma 67.78879885
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAu2
_chemical_formula_sum 'Pr2 Au4'
_cell_volume 140.21747173
_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 0.53434292 0.71565708 0.21565708 1.0
Pr Pr1 1 0.46565708 0.28434292 0.78434292 1.0
Au Au2 1 0.16034742 0.30805995 0.37124521 1.0
Au Au3 1 0.83965258 0.69194005 0.62875479 1.0
Au Au4 1 0.16034742 0.87124521 0.80805995 1.0
Au Au5 1 0.83965258 0.12875479 0.19194005 1.0
