MgW3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-978264 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MgW3

MP-ID

mp-978264

Elements

Sites

Density

14.0847

g/cm³

Volume

135.78

Å³

Cell a

5.7844

Cell b

5.7844

Cell c

4.6857

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
17.71	5.0095	9.1	(1,-1,0,0)
17.71	5.0094	18.2	(1,0,-1,0)
26.04	3.4220	16.2	(1,0,-1,1)
30.92	2.8922	9.6	(2,-1,-1,0)
35.85	2.5047	7.9	(2,-2,0,0)
35.85	2.5047	15.8	(2,0,-2,0)
38.42	2.3428	27.5	(0,0,0,2)
40.85	2.2089	100.0	(2,0,-2,1)
42.60	2.1222	6.0	(1,0,-1,2)
50.11	1.8205	5.2	(2,-1,-1,2)
52.10	1.7555	14.6	(3,-1,-2,1)
53.56	1.7110	15.2	(2,0,-2,2)
54.99	1.6698	1.7	(3,0,-3,0)
58.70	1.5729	1.3	(3,-3,0,1)
58.70	1.5729	2.6	(3,0,-3,1)
62.26	1.4911	1.5	(1,0,-1,3)
64.43	1.4461	10.7	(4,-2,-2,0)
64.43	1.4461	5.3	(2,2,-4,0)
69.07	1.3598	2.5	(3,0,-3,2)
71.14	1.3253	6.6	(2,-2,0,3)
71.14	1.3253	13.1	(2,0,-2,3)
75.99	1.2524	1.6	(4,0,-4,0)
77.58	1.2306	18.9	(4,-2,-2,2)
79.16	1.2099	4.2	(4,-4,0,1)

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Energy Properties

Formation Energy/atom

0.49716

eV/atom

Energy/atom

-39.07101

eV/atom

Energy above Hull

0.4972

eV/atom

Uncorrected Energy

-9.6215

eV/atom

Volume/atom

16.97

Å³

c/a Ratio

0.8101

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

151.681

GPa

G_VRH

34.379

GPa

Young's Modulus E

95.892

GPa

Poisson Ratio ν

0.395

Pugh Ratio K/G

4.412

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

4.119

Lame λ

128.762

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

W · 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

0.686

Family

Binary Alloy

Matrix Element

W · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.1190

Homogeneous Poisson ν

0.3950

Debye Temperature

204.7

Sound Velocity

1,767.3

m/s

Homogeneity

0.3950

Related Tasks

Related computation task IDs (2)

aaacfnns aaaebzkj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978264

Reference Citation

The crystal structure and related material properties of MgW3 were obtained from the Materials Project database (MP-ID: mp-978264, 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_MgW3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78440863
_cell_length_b   5.78440863
_cell_length_c   4.68568600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000719
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgW3
_chemical_formula_sum   'Mg2 W6'
_cell_volume   135.77559444
_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
  Mg  Mg0  1  0.66666700  0.33333300  0.25000000  1.0
  Mg  Mg1  1  0.33333300  0.66666700  0.75000000  1.0
  W  W2  1  0.15463000  0.30926000  0.25000000  1.0
  W  W3  1  0.15463000  0.84537000  0.25000000  1.0
  W  W4  1  0.69074000  0.84537000  0.25000000  1.0
  W  W5  1  0.30926000  0.15463000  0.75000000  1.0
  W  W6  1  0.84537000  0.15463000  0.75000000  1.0
  W  W7  1  0.84537000  0.69074000  0.75000000  1.0

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