Pr2Os3
Traditional Materials TRAMP-ID: mp-1069751 · Space group: C2/m (#12)
Basic Information
Formula
Pr2Os3
MP-ID
mp-1069751
Elements
2
Sites
5
Density
11.7274
g/cm³
Volume
120.71
ų
Cell a
3.6791
Å
Cell b
3.6791
Å
Cell c
9.3207
Å
α Angle
82.36
°
β Angle
82.36
°
γ Angle
76.09
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 9.63 | 9.1870 | 10.2 | (0,0,1) |
| 19.32 | 4.5935 | 38.4 | (0,0,2) |
| 25.07 | 3.5516 | 8.6 | (1,0,0) |
| 25.93 | 3.4361 | 6.3 | (1,0,1) |
| 27.87 | 3.2016 | 36.0 | (1,0,-1) |
| 29.16 | 3.0623 | 18.9 | (0,0,3) |
| 31.19 | 2.8678 | 62.8 | (1,1,1) |
| 31.32 | 2.8558 | 1.1 | (1,1,0) |
| 33.47 | 2.6770 | 58.4 | (1,0,-2) |
| 34.05 | 2.6327 | 3.6 | (1,1,2) |
| 34.42 | 2.6053 | 7.3 | (1,1,-1) |
| 36.68 | 2.4499 | 100.0 | (1,0,3) |
| 39.22 | 2.2968 | 13.6 | (0,0,4) |
| 39.34 | 2.2903 | 1.1 | (1,1,3) |
| 39.75 | 2.2674 | 47.4 | (1,-1,0) |
| 39.88 | 2.2603 | 9.8 | (1,1,-2) |
| 40.88 | 2.2075 | 2.6 | (1,0,-3) |
| 44.56 | 2.0332 | 9.3 | (1,-1,2) |
| 47.03 | 1.9322 | 18.6 | (1,1,-3) |
| 49.47 | 1.8425 | 2.5 | (1,0,-4) |
| 49.62 | 1.8374 | 3.4 | (0,0,5) |
| 50.06 | 1.8223 | 8.5 | (1,-1,3) |
| 51.37 | 1.7786 | 31.4 | (2,0,1) |
| 51.45 | 1.7760 | 5.9 | (2,1,1) |
Energy Properties
Formation Energy/atom
0.37278
eV/atom
Energy/atom
-43.17994
eV/atom
Energy above Hull
0.4813
eV/atom
Uncorrected Energy
-8.2229
eV/atom
Volume/atom
24.14
ų
c/a Ratio
2.5334
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
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
Os · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.387
Family
Binary Alloy
Matrix Element
Os · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1069751
Reference Citation
The crystal structure and related material properties of Pr2Os3 were obtained from the Materials Project database (MP-ID: mp-1069751, 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_Pr2Os3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67914010
_cell_length_b 3.67914010
_cell_length_c 9.32072414
_cell_angle_alpha 82.36179182
_cell_angle_beta 82.36179182
_cell_angle_gamma 76.09141793
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Os3
_chemical_formula_sum 'Pr2 Os3'
_cell_volume 120.70992993
_cell_formula_units_Z 1
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 0.61896000 0.61896000 0.80790100 1.0
Pr Pr1 1 0.38104000 0.38104000 0.19209900 1.0
Os Os2 1 0.00000000 0.00000000 0.00000000 1.0
Os Os3 1 0.69956600 0.69956600 0.46323200 1.0
Os Os4 1 0.30043400 0.30043400 0.53676800 1.0
