AlW2C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079892 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

AlW2C

MP-ID

mp-1079892

Elements

Sites

Density

12.5543

g/cm³

Volume

107.58

Å³

Cell a

3.0073

Cell b

3.0073

Cell c

13.7355

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
12.89	6.8678	64.7	(0,0,0,2)
25.95	3.4339	25.2	(0,0,0,4)
34.44	2.6044	11.2	(1,-1,0,0)
34.44	2.6044	22.4	(1,0,-1,0)
35.07	2.5588	13.2	(1,-1,0,1)
35.07	2.5588	26.5	(1,0,-1,1)
36.91	2.4352	1.5	(1,-1,0,2)
36.91	2.4352	3.1	(1,0,-1,2)
39.36	2.2893	31.1	(0,0,0,6)
39.82	2.2638	50.0	(1,-1,0,3)
39.82	2.2638	100.0	(1,0,-1,3)
43.62	2.0751	4.4	(1,-1,0,4)
43.62	2.0751	8.7	(1,0,-1,4)
48.14	1.8900	1.4	(1,-1,0,5)
48.14	1.8900	2.8	(1,0,-1,5)
53.28	1.7194	7.5	(1,-1,0,6)
53.28	1.7194	15.1	(1,0,-1,6)
58.93	1.5672	18.5	(1,0,-1,7)
61.69	1.5037	19.7	(2,-1,-1,0)
61.69	1.5037	9.9	(1,1,-2,0)
63.32	1.4689	4.3	(2,-1,-1,2)
63.32	1.4689	2.1	(1,1,-2,2)
68.07	1.3774	7.3	(2,-1,-1,4)
68.07	1.3774	3.7	(1,1,-2,4)

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Energy Properties

Formation Energy/atom

0.00361

eV/atom

Energy/atom

-29.85012

eV/atom

Energy above Hull

0.1371

eV/atom

Uncorrected Energy

-9.6946

eV/atom

Volume/atom

13.45

Å³

c/a Ratio

4.5674

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0065

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

W · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.6562

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.066%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3606

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.582

Family

Interstitial Alloy

Matrix Element

W · 0.500

Related Tasks

Related computation task IDs (5)

aaadolcj aaadwcug aaaegbbr aaaeqlda aaafbivj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079892

Reference Citation

The crystal structure and related material properties of AlW2C were obtained from the Materials Project database (MP-ID: mp-1079892, 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_AlW2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.00730876
_cell_length_b   3.00730876
_cell_length_c   13.73553500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001667
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlW2C
_chemical_formula_sum   'Al2 W4 C2'
_cell_volume   107.58015773
_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
  Al  Al0  1  0.33333300  0.66666700  0.75000000  1.0
  Al  Al1  1  0.66666700  0.33333300  0.25000000  1.0
  W  W2  1  0.33333300  0.66666700  0.40988700  1.0
  W  W3  1  0.66666700  0.33333300  0.59011300  1.0
  W  W4  1  0.66666700  0.33333300  0.90988700  1.0
  W  W5  1  0.33333300  0.66666700  0.09011300  1.0
  C  C6  1  0.00000000  0.00000000  0.50000000  1.0
  C  C7  1  0.00000000  0.00000000  0.00000000  1.0

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