W3C

Traditional Materials TRA

MP-ID: mp-979413 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

W3C

MP-ID

mp-979413

Elements

Sites

Density

16.5776

g/cm³

Volume

56.45

Å³

Cell a

5.1749

Cell b

5.1749

Cell c

5.1749

α Angle

140.13

β Angle

140.13

γ Angle

57.65

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 24)

2θ	d (Å)	I	hkl
19.58	4.5337	15.4	(1,1,-1)
27.12	3.2883	28.4	(1,0,0)
36.00	2.4951	6.9	(0,0,1)
39.25	2.2955	11.0	(2,1,-1)
39.76	2.2669	27.8	(2,2,-2)
41.30	2.1859	100.0	(1,1,0)
51.82	1.7643	26.0	(1,-1,1)
54.71	1.6778	4.3	(2,2,-1)
55.92	1.6442	4.1	(2,0,0)
57.10	1.6129	3.8	(3,2,-2)
59.46	1.5546	6.8	(1,0,1)
66.89	1.3988	4.8	(2,1,0)
67.24	1.3923	23.8	(3,1,-1)
73.23	1.2926	18.7	(3,3,-2)
76.33	1.2475	8.3	(0,0,2)
78.69	1.2160	1.5	(4,3,-3)
79.72	1.2028	1.5	(1,1,1)
80.72	1.1904	2.9	(3,2,-1)
82.74	1.1664	1.4	(2,-1,1)
84.39	1.1477	1.3	(4,2,-2)
85.71	1.1334	3.2	(4,4,-4)
87.40	1.1158	1.2	(1,-1,2)
89.39	1.0961	1.2	(3,0,0)
89.72	1.0930	11.6	(2,2,0)

Get direct link

Energy Properties

Formation Energy/atom

1.25390

eV/atom

Energy/atom

-39.75876

eV/atom

Energy above Hull

1.3307

eV/atom

Uncorrected Energy

-10.7559

eV/atom

Volume/atom

14.11

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

0.000010

μB/Å³

Elastic Properties

K_VRH

261.699

GPa

G_VRH

161.716

GPa

Young's Modulus E

402.285

GPa

Poisson Ratio ν

0.244

Pugh Ratio K/G

1.618

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-3.148

Lame λ

153.888

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

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.731

Family

Binary Alloy

Matrix Element

W · 0.750

Related Tasks

Related computation task IDs (5)

aaadnvsc aaadwjjx aaadxzmh aaaethqg aaafjbap

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979413

Reference Citation

The crystal structure and related material properties of W3C were obtained from the Materials Project database (MP-ID: mp-979413, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_W3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17494262
_cell_length_b   5.17494262
_cell_length_c   5.17494262
_cell_angle_alpha   140.13355078
_cell_angle_beta   140.13355078
_cell_angle_gamma   57.65057689
_symmetry_Int_Tables_number   1
_chemical_formula_structural   W3C
_chemical_formula_sum   'W3 C1'
_cell_volume   56.44745269
_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
  W  W0  1  0.75000000  0.25000000  0.50000000  1.0
  W  W1  1  0.25000000  0.75000000  0.50000000  1.0
  W  W2  1  0.50000000  0.50000000  0.00000000  1.0
  C  C3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link