ZrW2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-675 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

ZrW2

MP-ID

mp-675

Elements

Sites

Density

13.6783

g/cm³

Volume

111.42

Å³

Cell a

5.4013

Cell b

5.4013

Cell c

5.4013

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

Yes

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 24)

2θ	d (Å)	I	hkl
20.13	4.4101	14.2	(0,0,1)
20.13	4.4101	42.5	(1,1,1)
33.17	2.7006	8.4	(1,1,2)
33.17	2.7006	8.4	(2,1,1)
39.11	2.3031	12.5	(1,0,2)
39.11	2.3031	100.0	(1,2,0)
39.11	2.3031	37.5	(2,1,0)
40.93	2.2051	23.8	(0,0,2)
40.93	2.2051	47.6	(2,2,2)
40.93	2.2051	23.8	(2,0,0)
47.62	1.9096	17.3	(2,0,2)
47.62	1.9096	8.6	(2,2,0)
52.20	1.7524	4.9	(1,1,3)
52.20	1.7524	6.2	(2,0,-1)
52.20	1.7524	3.7	(3,2,2)
59.26	1.5592	1.0	(1,0,3)
59.26	1.5592	2.0	(1,1,-2)
59.26	1.5592	3.0	(3,1,0)
63.26	1.4700	9.1	(0,0,3)
63.26	1.4700	18.3	(3,1,3)
63.26	1.4700	21.3	(3,2,0)
69.63	1.3503	7.8	(2,2,4)
69.63	1.3503	7.8	(0,2,-2)
69.63	1.3503	15.6	(2,0,-2)

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Energy Properties

Formation Energy/atom

-0.13960

eV/atom

Energy/atom

-41.96806

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.9681

eV/atom

Volume/atom

18.57

Å³

c/a Ratio

1.0000

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

213.964

GPa

G_VRH

87.007

GPa

Young's Modulus E

229.864

GPa

Poisson Ratio ν

0.321

Pugh Ratio K/G

2.459

Vickers Hardness Est.

6.516

GPa

Ductility

Brittle

Anisotropy

0.081

Lame λ

155.959

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

W · 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

0.913

Family

Binary Alloy

Matrix Element

W · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0810

Homogeneous Poisson ν

0.3210

Debye Temperature

317.5

Sound Velocity

2,824.7

m/s

Homogeneity

0.3210

Related Tasks

Related computation task IDs (5)

aaadmvcv aaadrysd aaaelfup aaaeulzn aaafcbco

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675

Reference Citation

The crystal structure and related material properties of ZrW2 were obtained from the Materials Project database (MP-ID: mp-675, 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_ZrW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40125862
_cell_length_b   5.40125907
_cell_length_c   5.40126043
_cell_angle_alpha   60.00000425
_cell_angle_beta   60.00000145
_cell_angle_gamma   60.00000006
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrW2
_chemical_formula_sum   'Zr2 W4'
_cell_volume   111.42178720
_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
  Zr  Zr0  1  0.87500000  0.87500000  0.87500000  1.0
  Zr  Zr1  1  0.12500000  0.12500000  0.12500000  1.0
  W  W2  1  0.50000000  0.50000000  0.50000000  1.0
  W  W3  1  0.50000000  0.50000000  0.00000000  1.0
  W  W4  1  -0.00000000  0.50000000  0.50000000  1.0
  W  W5  1  0.50000000  -0.00000000  0.50000000  1.0

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