Re3W

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-974416 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Re3W

MP-ID

mp-974416

Elements

Sites

Density

19.9840

g/cm³

Volume

61.69

Å³

Cell a

4.8319

Cell b

4.8319

Cell c

4.8319

α Angle

131.65

β Angle

131.65

γ Angle

70.78

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 8)

2θ	d (Å)	I	hkl
39.50	2.2813	100.0	(2,0,-1)
45.86	1.9787	32.9	(1,-1,1)
46.09	1.9696	16.2	(2,2,-2)
66.87	1.3992	10.8	(2,-2,0)
67.04	1.3959	21.4	(3,1,-3)
80.53	1.1927	26.0	(3,-1,-2)
80.86	1.1887	12.9	(3,3,-4)
85.04	1.1407	11.5	(4,0,-2)

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Energy Properties

Formation Energy/atom

0.12750

eV/atom

Energy/atom

-52.02241

eV/atom

Energy above Hull

0.1275

eV/atom

Uncorrected Energy

-12.4454

eV/atom

Volume/atom

15.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0033

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

K_VRH

342.858

GPa

G_VRH

146.125

GPa

Young's Modulus E

383.844

GPa

Poisson Ratio ν

0.313

Pugh Ratio K/G

2.346

Vickers Hardness Est.

10.616

GPa

Ductility

Brittle

Anisotropy

0.408

Lame λ

245.441

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 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

0.636

Family

Binary Alloy

Matrix Element

Re · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4080

Homogeneous Poisson ν

0.3130

Debye Temperature

361.8

Sound Velocity

3,025.6

m/s

Homogeneity

0.3130

Related Tasks

Related computation task IDs (5)

aaadcquu aaadnvml aaadwlkr aaaesjmw aaafxecl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974416

Reference Citation

The crystal structure and related material properties of Re3W were obtained from the Materials Project database (MP-ID: mp-974416, 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_Re3W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83194366
_cell_length_b   4.83194366
_cell_length_c   4.83194366
_cell_angle_alpha   131.65152756
_cell_angle_beta   131.65152756
_cell_angle_gamma   70.77996119
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re3W
_chemical_formula_sum   'Re3 W1'
_cell_volume   61.69362664
_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
  Re  Re0  1  0.75000000  0.25000000  0.50000000  1.0
  Re  Re1  1  0.25000000  0.75000000  0.50000000  1.0
  Re  Re2  1  0.50000000  0.50000000  0.00000000  1.0
  W  W3  1  0.00000000  0.00000000  0.00000000  1.0

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