PuOs2
传统材料 TRAMP-ID: mp-1102741 · Space group: P6_3/mmc (#194)
Basic Information
Formula
PuOs2
MP-ID
mp-1102741
Elements
2
Sites
12
Density
19.1706
g/cm³
Volume
216.36
ų
Cell a
5.3458
Å
Cell b
5.3458
Å
Cell c
8.7427
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.01
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 20.32 | 4.3713 | 1.3 | (0,0,0,2) |
| 28.08 | 3.1783 | 1.0 | (1,0,-1,2) |
| 33.53 | 2.6729 | 36.8 | (2,-1,-1,0) |
| 33.53 | 2.6727 | 18.4 | (1,1,-2,0) |
| 36.43 | 2.4663 | 42.0 | (1,-1,0,3) |
| 36.43 | 2.4662 | 84.0 | (1,0,-1,3) |
| 38.91 | 2.3149 | 6.0 | (2,-2,0,0) |
| 38.91 | 2.3147 | 12.0 | (2,0,-2,0) |
| 39.52 | 2.2804 | 100.0 | (2,-1,-1,2) |
| 39.52 | 2.2802 | 50.0 | (1,1,-2,2) |
| 40.30 | 2.2378 | 43.1 | (2,-2,0,1) |
| 40.31 | 2.2376 | 86.2 | (2,0,-2,1) |
| 41.31 | 2.1857 | 22.4 | (0,0,0,4) |
| 44.28 | 2.0457 | 7.5 | (2,-2,0,2) |
| 44.28 | 2.0456 | 15.1 | (2,0,-2,2) |
| 45.91 | 1.9765 | 6.0 | (1,-1,0,4) |
| 45.92 | 1.9765 | 12.0 | (1,0,-1,4) |
| 56.24 | 1.6358 | 1.2 | (1,-1,0,5) |
| 56.24 | 1.6357 | 2.4 | (1,0,-1,5) |
| 59.94 | 1.5433 | 3.6 | (3,-3,0,0) |
| 59.95 | 1.5431 | 7.2 | (3,0,-3,0) |
| 61.85 | 1.5002 | 16.7 | (3,-2,-1,3) |
| 61.85 | 1.5002 | 16.7 | (3,-1,-2,3) |
| 61.85 | 1.5001 | 16.7 | (2,1,-3,3) |
Energy Properties
Formation Energy/atom
0.03486
eV/atom
Energy/atom
-12.36270
eV/atom
Energy above Hull
0.0349
eV/atom
Uncorrected Energy
-12.3627
eV/atom
Volume/atom
18.03
ų
c/a Ratio
1.6354
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
17.1497
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.079260
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Os · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.599
Family
Binary Alloy
Matrix Element
Os · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102741
Reference Citation
The crystal structure and related material properties of PuOs2 were obtained from the Materials Project database (MP-ID: mp-1102741, 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_PuOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34581269
_cell_length_b 5.34581269
_cell_length_c 8.74267100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00567666
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuOs2
_chemical_formula_sum 'Pu4 Os8'
_cell_volume 216.36021156
_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
Pu Pu0 1 0.66668100 0.33331900 0.56752500 1.0
Pu Pu1 1 0.33331900 0.66668100 0.43247500 1.0
Pu Pu2 1 0.33331900 0.66668100 0.06752500 1.0
Pu Pu3 1 0.66668100 0.33331900 0.93247500 1.0
Os Os4 1 0.00000000 0.00000000 0.50000000 1.0
Os Os5 1 0.00000000 0.00000000 0.00000000 1.0
Os Os6 1 0.17098900 0.34188200 0.75000000 1.0
Os Os7 1 0.17091200 0.82908800 0.75000000 1.0
Os Os8 1 0.65811800 0.82901100 0.75000000 1.0
Os Os9 1 0.82901100 0.65811800 0.25000000 1.0
Os Os10 1 0.82908800 0.17091200 0.25000000 1.0
Os Os11 1 0.34188200 0.17098900 0.25000000 1.0
