Lu2Mo2C3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973756 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Lu2Mo2C3

MP-ID

mp-973756

Elements

Sites

Density

9.7719

g/cm³

Volume

98.19

Å³

Cell a

5.8428

Cell b

5.8428

Cell c

5.5785

α Angle

71.59

β Angle

108.41

γ Angle

146.90

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
16.77	5.2881	1.0	(1,-1,0)
19.48	4.5572	12.4	(1,-1,-1)
27.56	3.2366	15.4	(1,-1,1)
28.10	3.1751	11.5	(1,0,0)
31.43	2.8466	5.9	(1,0,-1)
32.50	2.7547	9.2	(2,-2,-1)
32.61	2.7458	43.1	(1,-1,-2)
33.90	2.6440	46.2	(2,-2,0)
34.04	2.6336	13.8	(0,0,2)
34.39	2.6076	100.0	(1,0,1)
37.21	2.4163	87.8	(2,-1,-1)
39.55	2.2786	10.6	(2,-2,-2)
42.37	2.1334	8.2	(1,0,-2)
43.04	2.1017	1.5	(2,-2,1)
43.12	2.0977	21.6	(1,-1,2)
44.60	2.0318	3.3	(2,-1,1)
46.95	1.9352	3.9	(1,0,2)
48.99	1.8595	1.0	(1,-1,-3)
49.12	1.8548	4.9	(3,-2,-1)
51.17	1.7853	10.9	(3,-2,0)
52.06	1.7566	12.7	(3,-3,-2)
52.09	1.7557	2.1	(0,0,3)
52.19	1.7527	1.5	(2,-2,-3)
53.40	1.7158	1.6	(3,-2,-2)

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Energy Properties

Formation Energy/atom

-0.36274

eV/atom

Energy/atom

-8.70955

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.0778

eV/atom

Volume/atom

14.03

Å³

c/a Ratio

0.9548

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

167.213

GPa

G_VRH

89.256

GPa

Young's Modulus E

227.321

GPa

Poisson Ratio ν

0.273

Pugh Ratio K/G

1.873

Vickers Hardness Est.

10.279

GPa

Ductility

Brittle

Anisotropy

0.230

Lame λ

107.709

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.8244

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.114%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5328

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.816

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

C-rich Multi-Component

Matrix Element

C · 0.429

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2300

Homogeneous Poisson ν

0.2730

Debye Temperature

566.2

Sound Velocity

3,364.6

m/s

Homogeneity

0.2730

Related Tasks

Related computation task IDs (5)

aaadmmtm aaadrndm aaaemlav aaaeusxj aaafijng

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973756

Reference Citation

The crystal structure and related material properties of Lu2Mo2C3 were obtained from the Materials Project database (MP-ID: mp-973756, 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_Lu2Mo2C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84277083
_cell_length_b   5.84277083
_cell_length_c   5.57852736
_cell_angle_alpha   71.59137774
_cell_angle_beta   108.40862226
_cell_angle_gamma   146.90032613
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2Mo2C3
_chemical_formula_sum   'Lu2 Mo2 C3'
_cell_volume   98.19298203
_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
  Lu  Lu0  1  0.61596316  0.38403484  0.81730261  1.0
  Lu  Lu1  1  0.38403484  0.61596416  0.18269839  1.0
  Mo  Mo2  1  0.85221864  0.14777936  0.63279486  1.0
  Mo  Mo3  1  0.14777936  0.85221864  0.36720414  1.0
  C  C4  1  0.27007472  0.72992328  0.74816211  1.0
  C  C5  1  0.72992428  0.27007372  0.25183889  1.0
  C  C6  1  0.99999900  0.99999900  0.50000000  1.0

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