PuOs2

Traditional Materials TRA

MP-ID: mp-30822 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

PuOs2

MP-ID

mp-30822

Elements

Sites

Density

19.9567

g/cm³

Volume

103.92

Å³

Cell a

5.2772

Cell b

5.2772

Cell c

5.2772

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
33.98	2.6386	34.4	(2,1,1)
40.07	2.2502	100.0	(2,2,1)
41.93	2.1544	32.9	(2,2,2)
48.81	1.8658	2.2	(2,2,0)
60.80	1.5234	13.5	(3,3,2)
64.93	1.4363	33.1	(3,3,3)
71.51	1.3193	27.8	(4,2,2)
81.58	1.1800	6.0	(4,3,1)
85.28	1.1381	12.1	(4,4,3)
86.50	1.1251	13.0	(4,4,2)

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Energy Properties

Formation Energy/atom

0.52778

eV/atom

Energy/atom

-11.86977

eV/atom

Energy above Hull

0.5278

eV/atom

Uncorrected Energy

-11.8698

eV/atom

Volume/atom

17.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0236

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000230

μB/Å³

Elastic Properties

K_VRH

5.156

GPa

G_VRH

763.837

GPa

Young's Modulus E

45.479

GPa

Poisson Ratio ν

-0.970

Pugh Ratio K/G

0.007

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

159.291

Lame λ

-504.069

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.423

Family

Binary Alloy

Matrix Element

Os · 0.667

Related Tasks

Related computation task IDs (5)

aaaddjua aaadmsyz aaadszva aaaeujup aaafbydr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30822

Reference Citation

The crystal structure and related material properties of PuOs2 were obtained from the Materials Project database (MP-ID: mp-30822, 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   5.27719730
_cell_length_b   5.27719730
_cell_length_c   5.27719730
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PuOs2
_chemical_formula_sum   'Pu2 Os4'
_cell_volume   103.91900937
_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
  Pu  Pu0  1  0.50000000  0.50000000  0.50000000  1.0
  Pu  Pu1  1  0.75000000  0.75000000  0.75000000  1.0
  Os  Os2  1  0.12500000  0.12500000  0.12500000  1.0
  Os  Os3  1  0.62500000  0.12500000  0.12500000  1.0
  Os  Os4  1  0.12500000  0.62500000  0.12500000  1.0
  Os  Os5  1  0.12500000  0.12500000  0.62500000  1.0

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