OsO2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-996 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

OsO2

MP-ID

mp-996

Elements

Sites

Density

11.4679

g/cm³

Volume

64.36

Å³

Cell a

3.2091

Cell b

4.4782

Cell c

4.4782

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 14)

2θ	d (Å)	I	hkl
28.18	3.1666	100.0	(0,1,1)
34.38	2.6085	99.7	(1,1,0)
40.00	2.2540	1.7	(1,1,1)
40.28	2.2391	28.3	(0,2,0)
53.97	1.6990	69.4	(1,2,1)
57.43	1.6046	8.7	(2,0,0)
58.28	1.5833	14.9	(0,2,2)
65.18	1.4313	18.9	(2,1,1)
65.97	1.4161	16.2	(0,3,1)
69.44	1.3535	18.9	(1,3,0)
72.47	1.3043	11.0	(2,2,0)
83.45	1.1583	16.0	(1,3,2)
86.32	1.1270	9.9	(2,2,2)
87.04	1.1196	4.4	(0,4,0)

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Energy Properties

Formation Energy/atom

-1.34340

eV/atom

Energy/atom

-8.38450

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6566

eV/atom

Volume/atom

10.73

Å³

c/a Ratio

1.3955

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

281.200

GPa

G_VRH

103.408

GPa

Young's Modulus E

276.349

GPa

Poisson Ratio ν

0.336

Pugh Ratio K/G

2.719

Vickers Hardness Est.

6.359

GPa

Ductility

Brittle

Anisotropy

3.208

Lame λ

212.261

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 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

0.703

Family

Binary Alloy

Matrix Element

O · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.2080

Homogeneous Poisson ν

0.3360

Debye Temperature

479.0

Sound Velocity

3,369.9

m/s

Homogeneity

0.3360

Related Tasks

Related computation task IDs (5)

aaacjara aaaelist aaaeutas aaafaobj aaafsbks

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-996

Reference Citation

The crystal structure and related material properties of OsO2 were obtained from the Materials Project database (MP-ID: mp-996, 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_OsO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.20912377
_cell_length_b   4.47820955
_cell_length_c   4.47820955
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   OsO2
_chemical_formula_sum   'Os2 O4'
_cell_volume   64.35692585
_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
  Os  Os0  1  -0.00000000  0.00000000  0.00000000  1.0
  Os  Os1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.00000000  0.30825528  0.30825528  1.0
  O  O3  1  0.50000000  0.19174472  0.80825528  1.0
  O  O4  1  0.50000000  0.80825528  0.19174472  1.0
  O  O5  1  0.00000000  0.69174472  0.69174472  1.0

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