La8MoW3C8

High-Entropy Materials HEA

MP-ID: mp-3296518 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

La8MoW3C8

MP-ID

mp-3296518

Elements

Sites

Density

8.4675

g/cm³

Volume

363.74

Å³

Cell a

5.8275

Cell b

5.8275

Cell c

10.7110

α Angle

90.00

β Angle

90.00

γ Angle

89.92

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
8.25	10.7110	3.4	(0,0,1)
15.20	5.8275	1.9	(1,0,0)
16.55	5.3555	8.9	(0,0,2)
17.32	5.1189	7.0	(1,0,1)
21.55	4.1235	2.6	(1,1,0)
21.58	4.1178	7.8	(1,-1,0)
22.55	3.9432	1.7	(1,0,2)
29.34	3.0444	50.9	(1,0,3)
30.68	2.9137	71.8	(2,0,0)
33.19	2.6992	96.4	(1,1,3)
33.21	2.6975	100.0	(1,-1,3)
34.39	2.6076	56.7	(2,1,0)
34.43	2.6047	52.2	(2,-1,0)
38.40	2.3444	3.5	(2,1,2)
38.43	2.3423	1.9	(2,-1,2)
42.95	2.1058	13.8	(2,1,3)
42.98	2.1042	8.6	(2,-1,3)
43.91	2.0618	8.3	(2,2,0)
43.98	2.0589	10.1	(2,-2,0)
45.09	2.0107	1.8	(1,0,5)
46.03	1.9716	1.5	(2,0,4)
47.85	1.9010	1.7	(1,1,5)
47.87	1.9004	2.1	(1,-1,5)
49.44	1.8436	5.4	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.28217

eV/atom

Energy/atom

-25.16775

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1678

eV/atom

Volume/atom

18.19

Å³

c/a Ratio

1.8380

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2611

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1674

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7057

J/mol·K

Ω Parameter

0.3613

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.642%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6780

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-72.677

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8421

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfone

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296518

Reference Citation

The crystal structure and related material properties of La8MoW3C8 were obtained from the Materials Project database (MP-ID: mp-3296518, 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_La8MoW3C8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82746299
_cell_length_b   5.82746303
_cell_length_c   10.71097522
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.91998727
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La8MoW3C8
_chemical_formula_sum   'La8 Mo1 W3 C8'
_cell_volume   363.73713564
_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
  La  La0  1  0.30800016  0.69199984  0.15590590  1.0
  La  La1  1  0.69175170  0.30824830  0.84343529  1.0
  La  La2  1  0.80786288  0.80656320  0.34400131  1.0
  La  La3  1  0.19343680  0.19213712  0.65599869  1.0
  La  La4  1  0.69175170  0.30824830  0.15656471  1.0
  La  La5  1  0.30800016  0.69199984  0.84409410  1.0
  La  La6  1  0.19343680  0.19213712  0.34400131  1.0
  La  La7  1  0.80786288  0.80656320  0.65599869  1.0
  Mo  Mo8  1  0.67733850  0.32266150  0.50000000  1.0
  W  W9  1  0.32386168  0.67613832  0.50000000  1.0
  W  W10  1  0.82244977  0.82304938  0.00000000  1.0
  W  W11  1  0.17695062  0.17755023  0.00000000  1.0
  C  C12  1  0.99979598  0.00020402  0.86297570  1.0
  C  C13  1  0.49855977  0.50144023  0.63768105  1.0
  C  C14  1  0.49855977  0.50144023  0.36231895  1.0
  C  C15  1  0.50008671  0.00031566  0.00000000  1.0
  C  C16  1  0.49858864  0.99777182  0.50000000  1.0
  C  C17  1  0.99968434  0.49991329  0.00000000  1.0
  C  C18  1  0.00222818  0.50141136  0.50000000  1.0
  C  C19  1  0.99979598  0.00020402  0.13702430  1.0

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