ZrOs3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1017542 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ZrOs3

MP-ID

mp-1017542

Elements

Sites

Density

17.2180

g/cm³

Volume

63.84

Å³

Cell a

3.9966

Cell b

3.9966

Cell c

3.9966

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
22.24	3.9966	6.1	(1,0,0)
31.66	2.8260	5.3	(1,1,0)
39.04	2.3074	100.0	(1,1,1)
45.39	1.9983	49.1	(2,0,0)
51.10	1.7873	3.0	(2,1,0)
56.39	1.6316	2.3	(2,1,1)
66.13	1.4130	32.2	(2,2,0)
70.72	1.3322	1.5	(3,0,0)
75.18	1.2638	1.0	(3,1,0)
79.55	1.2050	38.5	(3,1,1)
83.86	1.1537	11.3	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.05521

eV/atom

Energy/atom

-45.48158

eV/atom

Energy above Hull

0.2846

eV/atom

Uncorrected Energy

-10.5637

eV/atom

Volume/atom

15.96

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

278.470

GPa

G_VRH

107.110

GPa

Young's Modulus E

284.813

GPa

Poisson Ratio ν

0.330

Pugh Ratio K/G

2.600

Vickers Hardness Est.

7.069

GPa

Ductility

Brittle

Anisotropy

0.486

Lame λ

207.063

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Os · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.532

Family

Binary Alloy

Matrix Element

Os · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4860

Homogeneous Poisson ν

0.3300

Debye Temperature

330.6

Sound Velocity

2,796.6

m/s

Homogeneity

0.3300

Related Tasks

Related computation task IDs (5)

aaadcrjr aaadnqba aaadwnyw aaaetqvx aaafckvj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017542

Reference Citation

The crystal structure and related material properties of ZrOs3 were obtained from the Materials Project database (MP-ID: mp-1017542, 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_ZrOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99658700
_cell_length_b   3.99658700
_cell_length_c   3.99658700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrOs3
_chemical_formula_sum   'Zr1 Os3'
_cell_volume   63.83631574
_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
  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os1  1  0.50000000  0.50000000  0.00000000  1.0
  Os  Os2  1  0.50000000  0.00000000  0.50000000  1.0
  Os  Os3  1  0.00000000  0.50000000  0.50000000  1.0

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