PrInGa3Co
MP-ID: mp-3251570 · Space group: Cmcm (#63)
Basic Information
Formula
PrInGa3Co
MP-ID
mp-3251570
Elements
4
Sites
12
Density
7.7607
g/cm³
Volume
224.16
ų
Cell a
8.3764
Å
Cell b
8.3764
Å
Cell c
6.5308
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
150.71
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 17.44 | 5.0852 | 1.8 | (1,-1,1) |
| 25.66 | 3.4710 | 4.1 | (1,0,1) |
| 25.88 | 3.4432 | 1.5 | (2,-2,1) |
| 26.75 | 3.3332 | 10.9 | (2,-1,0) |
| 29.49 | 3.0288 | 1.2 | (1,-1,2) |
| 30.10 | 2.9689 | 5.8 | (2,-1,1) |
| 34.85 | 2.5742 | 70.5 | (3,-2,0) |
| 35.14 | 2.5537 | 100.0 | (1,0,2) |
| 35.30 | 2.5426 | 31.0 | (2,-2,2) |
| 35.98 | 2.4963 | 24.3 | (3,-3,1) |
| 37.56 | 2.3949 | 22.6 | (3,-2,1) |
| 38.60 | 2.3326 | 6.9 | (2,-1,2) |
| 42.70 | 2.1177 | 38.0 | (1,1,0) |
| 43.02 | 2.1024 | 4.9 | (1,-1,3) |
| 43.48 | 2.0815 | 22.7 | (3,-3,2) |
| 44.83 | 2.0216 | 4.5 | (3,-2,2) |
| 46.96 | 1.9351 | 2.1 | (4,-4,1) |
| 47.28 | 1.9225 | 5.2 | (1,0,3) |
| 47.41 | 1.9177 | 3.4 | (2,-2,3) |
| 50.04 | 1.8227 | 7.6 | (2,-1,3) |
| 53.20 | 1.7216 | 1.3 | (4,-4,2) |
| 55.26 | 1.6622 | 5.2 | (3,-2,3) |
| 56.35 | 1.6327 | 10.1 | (0,0,4) |
| 56.56 | 1.6272 | 7.9 | (1,-3,2) |
Energy Properties
Formation Energy/atom
-0.48507
eV/atom
Energy/atom
-17.07593
eV/atom
Energy above Hull
0.0005
eV/atom
Uncorrected Energy
-17.0759
eV/atom
Volume/atom
18.68
ų
c/a Ratio
0.7797
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251570
Reference Citation
The crystal structure and related material properties of PrInGa3Co were obtained from the Materials Project database (MP-ID: mp-3251570, 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_PrInGa3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37640694
_cell_length_b 8.37640734
_cell_length_c 6.53080284
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.71211192
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrInGa3Co
_chemical_formula_sum 'Pr2 In2 Ga6 Co2'
_cell_volume 224.16452431
_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 0.87976358 0.12023642 0.75000000 1.0
Pr Pr1 1 0.12023642 0.87976358 0.25000000 1.0
In In2 1 0.50000000 0.50000000 0.00000000 1.0
In In3 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga4 1 0.08139655 0.91860345 0.75000000 1.0
Ga Ga5 1 0.91860345 0.08139655 0.25000000 1.0
Ga Ga6 1 0.69511312 0.30488688 0.94604157 1.0
Ga Ga7 1 0.30488688 0.69511312 0.05395843 1.0
Ga Ga8 1 0.69511312 0.30488688 0.55395843 1.0
Ga Ga9 1 0.30488688 0.69511312 0.44604157 1.0
Co Co10 1 0.22337949 0.77662051 0.75000000 1.0
Co Co11 1 0.77662051 0.22337949 0.25000000 1.0
