Basic Information
Formula
LuCoC2
MP-ID
mp-1001614
Elements
3
Sites
4
Density
9.5564
g/cm³
Volume
44.82
ų
Cell a
3.4127
Å
Cell b
3.6971
Å
Cell c
3.6971
Å
α Angle
106.10
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 25.07 | 3.5521 | 40.4 | (0,1,0) |
| 26.11 | 3.4127 | 8.6 | (1,0,0) |
| 30.25 | 2.9546 | 23.2 | (0,1,-1) |
| 36.51 | 2.4609 | 100.0 | (1,1,0) |
| 40.38 | 2.2338 | 26.4 | (1,1,-1) |
| 40.59 | 2.2224 | 19.0 | (0,1,1) |
| 48.91 | 1.8623 | 6.2 | (1,1,1) |
| 50.69 | 1.8008 | 19.5 | (0,2,-1) |
| 51.45 | 1.7760 | 14.1 | (0,2,0) |
| 53.72 | 1.7063 | 10.2 | (2,0,0) |
| 57.90 | 1.5927 | 10.3 | (1,2,-1) |
| 58.59 | 1.5755 | 15.3 | (1,2,0) |
| 60.16 | 1.5381 | 7.9 | (2,1,0) |
| 62.90 | 1.4776 | 6.2 | (2,1,-1) |
| 62.91 | 1.4773 | 1.5 | (0,2,-2) |
| 64.88 | 1.4371 | 3.9 | (0,2,1) |
| 69.31 | 1.3557 | 8.0 | (1,2,-2) |
| 69.45 | 1.3534 | 7.7 | (2,1,1) |
| 71.19 | 1.3245 | 13.3 | (1,2,1) |
| 76.98 | 1.2386 | 11.0 | (2,2,-1) |
| 77.59 | 1.2305 | 8.3 | (2,2,0) |
| 77.60 | 1.2303 | 1.5 | (0,3,-1) |
| 81.25 | 1.1840 | 3.9 | (0,3,0) |
| 83.53 | 1.1574 | 9.8 | (1,3,-1) |
Energy Properties
Formation Energy/atom
-0.35650
eV/atom
Energy/atom
-7.88576
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.2211
eV/atom
Volume/atom
11.20
ų
c/a Ratio
1.0834
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
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
1.1669
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.732%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5331
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1001614
Reference Citation
The crystal structure and related material properties of LuCoC2 were obtained from the Materials Project database (MP-ID: mp-1001614, 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_LuCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41267123
_cell_length_b 3.69712341
_cell_length_c 3.69712341
_cell_angle_alpha 106.10210849
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCoC2
_chemical_formula_sum 'Lu1 Co1 C2'
_cell_volume 44.81684748
_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 0.00000000 0.00139641 0.99860359 1.0
Co Co1 1 0.50000000 0.38459068 0.61540932 1.0
C C2 1 0.50000000 0.84931575 0.46030384 1.0
C C3 1 0.50000000 0.53969616 0.15068425 1.0
