Lu2W2C3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3202696 · Space group: C2/m (#12)
Basic Information
Formula
Lu2W2C3
MP-ID
mp-3202696
Elements
3
Sites
7
Density
12.7879
g/cm³
Volume
97.86
ų
Cell a
5.9708
Å
Cell b
5.9708
Å
Cell c
5.5921
Å
α Angle
110.24
°
β Angle
110.24
°
γ Angle
31.74
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.54 | 5.3591 | 10.4 | (1,1,0) |
| 19.00 | 4.6713 | 10.2 | (1,1,-1) |
| 27.82 | 3.2064 | 5.0 | (1,1,1) |
| 28.58 | 3.1238 | 1.8 | (1,0,0) |
| 31.58 | 2.8333 | 33.3 | (2,2,-1) |
| 31.81 | 2.8133 | 16.1 | (0,1,-1) |
| 31.81 | 2.8133 | 16.1 | (1,0,-1) |
| 32.31 | 2.7704 | 71.0 | (1,1,-2) |
| 33.44 | 2.6795 | 85.3 | (2,2,0) |
| 34.37 | 2.6090 | 41.6 | (0,0,2) |
| 34.99 | 2.5644 | 100.0 | (0,1,1) |
| 34.99 | 2.5644 | 100.0 | (1,0,1) |
| 37.10 | 2.4234 | 77.9 | (1,2,-1) |
| 37.10 | 2.4234 | 77.9 | (2,1,-1) |
| 37.31 | 2.4104 | 5.6 | (1,2,0) |
| 37.31 | 2.4104 | 5.6 | (2,1,0) |
| 38.55 | 2.3356 | 34.2 | (2,2,-2) |
| 43.14 | 2.0968 | 12.0 | (2,2,1) |
| 43.71 | 2.0709 | 50.9 | (1,1,2) |
| 44.56 | 2.0333 | 18.5 | (2,1,-2) |
| 45.10 | 2.0104 | 1.2 | (1,2,1) |
| 45.10 | 2.0104 | 1.2 | (2,1,1) |
| 47.50 | 1.9141 | 1.0 | (3,3,-1) |
| 47.70 | 1.9066 | 1.2 | (0,1,2) |
Energy Properties
Formation Energy/atom
-0.49407
eV/atom
Energy/atom
-30.31364
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.3136
eV/atom
Volume/atom
13.98
ų
c/a Ratio
0.9366
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
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
0.9741
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.114%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5496
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-29.878
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
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202696
Reference Citation
The crystal structure and related material properties of Lu2W2C3 were obtained from the Materials Project database (MP-ID: mp-3202696, 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_Lu2W2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97081937
_cell_length_b 5.97082016
_cell_length_c 5.59210160
_cell_angle_alpha 110.23619440
_cell_angle_beta 110.23619634
_cell_angle_gamma 31.74017413
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2W2C3
_chemical_formula_sum 'Lu2 W2 C3'
_cell_volume 97.86257739
_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 0.38855147 0.38855147 0.17350794 1.0
Lu Lu1 1 0.61144853 0.61144853 0.82649406 1.0
W W2 1 0.15400958 0.15400958 0.32856736 1.0
W W3 1 0.84599142 0.84599142 0.67143364 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
C C5 1 0.75247494 0.75247494 0.26018396 1.0
C C6 1 0.24752506 0.24752506 0.73981804 1.0
