VIr

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-982070 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

VIr

MP-ID

mp-982070

Elements

Sites

Density

14.7080

g/cm³

Volume

109.81

Å³

Cell a

4.0405

Cell b

5.2269

Cell c

5.2269

α Angle

84.14

β Angle

90.00

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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 24)

2θ	d (Å)	I	hkl
17.05	5.1996	2.5	(0,1,0)
25.43	3.5022	28.1	(0,1,-1)
27.97	3.1905	1.7	(1,1,0)
31.98	2.7986	42.3	(1,1,1)
37.05	2.4265	2.9	(0,2,1)
40.34	2.2358	7.1	(0,2,-1)
41.29	2.1863	100.0	(1,2,0)
43.50	2.0802	4.2	(1,2,1)
44.86	2.0203	23.1	(2,0,0)
46.42	1.9563	9.3	(1,2,-1)
46.83	1.9400	17.3	(0,2,2)
52.24	1.7511	9.0	(0,2,-2)
52.28	1.7500	8.7	(2,1,-1)
52.82	1.7332	1.4	(0,3,0)
54.04	1.6970	10.3	(0,3,1)
57.89	1.5928	2.0	(1,3,0)
59.54	1.5526	1.4	(2,2,1)
61.90	1.4990	4.0	(2,2,-1)
62.57	1.4845	5.8	(1,3,-1)
66.86	1.3993	11.9	(2,2,2)
68.00	1.3786	2.5	(0,3,-2)
71.27	1.3232	7.0	(2,2,-2)
71.76	1.3154	1.1	(2,3,0)
72.44	1.3047	4.1	(1,3,-2)

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Energy Properties

Formation Energy/atom

-0.59741

eV/atom

Energy/atom

-33.82187

eV/atom

Energy above Hull

0.0112

eV/atom

Uncorrected Energy

-33.8219

eV/atom

Volume/atom

13.73

Å³

c/a Ratio

1.2936

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

270.236

GPa

G_VRH

116.360

GPa

Young's Modulus E

305.266

GPa

Poisson Ratio ν

0.312

Pugh Ratio K/G

2.322

Vickers Hardness Est.

9.061

GPa

Ductility

Brittle

Anisotropy

0.541

Lame λ

192.663

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.782

Family

Binary Alloy

Matrix Element

V · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5410

Homogeneous Poisson ν

0.3120

Debye Temperature

391.1

Sound Velocity

3,146.5

m/s

Homogeneity

0.3120

Related Tasks

Related computation task IDs (5)

aaadokuj aaadvqxi aaaemprf aaaeqkbs aaafbmpd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982070

Reference Citation

The crystal structure and related material properties of VIr were obtained from the Materials Project database (MP-ID: mp-982070, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_VIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04054030
_cell_length_b   5.22686214
_cell_length_c   5.22686214
_cell_angle_alpha   84.14006413
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VIr
_chemical_formula_sum   'V4 Ir4'
_cell_volume   109.81107851
_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
  V  V0  1  -0.00000000  0.02594572  0.02594572  1.0
  V  V1  1  -0.00000000  0.45342513  0.45342513  1.0
  V  V2  1  0.50000000  0.21153611  0.21153611  1.0
  V  V3  1  0.50000000  0.78409685  0.78409685  1.0
  Ir  Ir4  1  -0.00000000  0.96317569  0.52321220  1.0
  Ir  Ir5  1  -0.00000000  0.52321220  0.96317569  1.0
  Ir  Ir6  1  0.50000000  0.27429571  0.71431458  1.0
  Ir  Ir7  1  0.50000000  0.71431458  0.27429571  1.0

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