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Lu2Mo2C3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

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

Basic Information

Formula
Lu2Mo2C3
MP-ID
mp-973756
Elements
3
Sites
7
Density
9.7719
g/cm³
Volume
98.19
ų
Cell a
5.8428
Å
Cell b
5.8428
Å
Cell c
5.5785
Å
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
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
167.213
GPa
GVRH
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
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
C-rich Multi-Component
Matrix Element
C · 0.429

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2300
Homogeneous Poisson ν
0.2730
Debye Temperature
566.2
K
Sound Velocity
3,364.6
m/s
Homogeneity
0.2730

Related Tasks

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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