Pr5Ga3
Traditional Materials TRAMP-ID: mp-669594 · Space group: P4/ncc (#130)
Basic Information
Formula
Pr5Ga3
MP-ID
mp-669594
Elements
2
Sites
32
Density
6.5527
g/cm³
Volume
926.19
ų
Cell a
7.9346
Å
Cell b
7.9346
Å
Cell c
14.7111
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/ncc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 12.03 | 7.3555 | 1.6 | (0,0,2) |
| 22.41 | 3.9673 | 2.0 | (2,0,0) |
| 24.20 | 3.6778 | 3.1 | (0,0,4) |
| 25.51 | 3.4918 | 8.7 | (2,0,2) |
| 25.83 | 3.4496 | 15.8 | (2,1,1) |
| 26.72 | 3.3368 | 4.3 | (1,0,4) |
| 27.92 | 3.1960 | 8.4 | (2,1,2) |
| 29.03 | 3.0759 | 9.6 | (1,1,4) |
| 31.11 | 2.8748 | 100.0 | (2,1,3) |
| 31.90 | 2.8053 | 15.2 | (2,2,0) |
| 33.22 | 2.6971 | 38.7 | (2,0,4) |
| 35.14 | 2.5536 | 1.3 | (2,1,4) |
| 35.79 | 2.5092 | 42.7 | (3,1,0) |
| 36.32 | 2.4734 | 2.7 | (3,1,1) |
| 36.65 | 2.4518 | 9.9 | (0,0,6) |
| 38.43 | 2.3426 | 4.0 | (1,0,6) |
| 39.80 | 2.2649 | 4.9 | (2,1,5) |
| 40.14 | 2.2467 | 4.0 | (1,1,6) |
| 41.49 | 2.1765 | 5.0 | (3,2,1) |
| 43.38 | 2.0857 | 5.0 | (2,0,6) |
| 44.94 | 2.0172 | 1.9 | (2,1,6) |
| 47.63 | 1.9092 | 2.0 | (3,1,5) |
| 47.66 | 1.9082 | 11.0 | (4,1,1) |
| 48.19 | 1.8884 | 2.4 | (3,2,4) |
Energy Properties
Formation Energy/atom
-0.52523
eV/atom
Energy/atom
-23.19374
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.1937
eV/atom
Volume/atom
28.94
ų
c/a Ratio
1.8540
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0003
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
Pr · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.679
Family
Binary Alloy
Matrix Element
Pr · 0.625
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-669594
Reference Citation
The crystal structure and related material properties of Pr5Ga3 were obtained from the Materials Project database (MP-ID: mp-669594, 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_Pr5Ga3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93464099
_cell_length_b 7.93464099
_cell_length_c 14.71104521
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr5Ga3
_chemical_formula_sum 'Pr20 Ga12'
_cell_volume 926.18574647
_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 0.56348280 0.09025395 0.60380852 1.0
Pr Pr1 1 0.93651720 0.09025395 0.10380852 1.0
Pr Pr2 1 0.90974605 0.06348280 0.39619148 1.0
Pr Pr3 1 0.75000000 0.75000000 0.71721601 1.0
Pr Pr4 1 0.59025395 0.43651720 0.39619148 1.0
Pr Pr5 1 0.43651720 0.90974605 0.39619148 1.0
Pr Pr6 1 0.40974605 0.56348280 0.60380852 1.0
Pr Pr7 1 0.09025395 0.93651720 0.60380852 1.0
Pr Pr8 1 0.75000000 0.75000000 0.21721601 1.0
Pr Pr9 1 0.40974605 0.93651720 0.10380852 1.0
Pr Pr10 1 0.43651720 0.59025395 0.89619148 1.0
Pr Pr11 1 0.59025395 0.06348280 0.89619148 1.0
Pr Pr12 1 0.06348280 0.59025395 0.39619148 1.0
Pr Pr13 1 0.93651720 0.40974605 0.60380852 1.0
Pr Pr14 1 0.56348280 0.40974605 0.10380852 1.0
Pr Pr15 1 0.06348280 0.90974605 0.89619148 1.0
Pr Pr16 1 0.09025395 0.56348280 0.10380852 1.0
Pr Pr17 1 0.25000000 0.25000000 0.28278399 1.0
Pr Pr18 1 0.90974605 0.43651720 0.89619148 1.0
Pr Pr19 1 0.25000000 0.25000000 0.78278399 1.0
Ga Ga20 1 0.36732364 0.63267636 0.25000000 1.0
Ga Ga21 1 0.86732364 0.13267636 0.75000000 1.0
Ga Ga22 1 0.13267636 0.63267636 0.75000000 1.0
Ga Ga23 1 0.13267636 0.86732364 0.25000000 1.0
Ga Ga24 1 0.63267636 0.13267636 0.25000000 1.0
Ga Ga25 1 0.36732364 0.86732364 0.75000000 1.0
Ga Ga26 1 0.75000000 0.75000000 0.50568912 1.0
Ga Ga27 1 0.63267636 0.36732364 0.75000000 1.0
Ga Ga28 1 0.25000000 0.25000000 0.49431088 1.0
Ga Ga29 1 0.25000000 0.25000000 0.99431088 1.0
Ga Ga30 1 0.86732364 0.36732364 0.25000000 1.0
Ga Ga31 1 0.75000000 0.75000000 0.00568912 1.0
