Basic Information
Formula
LuNiC2
MP-ID
mp-1001603
Elements
3
Sites
4
Density
9.4175
g/cm³
Volume
45.44
ų
Cell a
3.4477
Å
Cell b
3.7026
Å
Cell c
3.7026
Å
α Angle
106.00
°
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 |
|---|---|---|---|
| 25.02 | 3.5592 | 36.3 | (0,1,0) |
| 25.84 | 3.4477 | 7.8 | (1,0,0) |
| 30.22 | 2.9570 | 23.6 | (0,1,-1) |
| 36.28 | 2.4764 | 100.0 | (1,1,0) |
| 40.18 | 2.2445 | 24.4 | (1,1,-1) |
| 40.48 | 2.2284 | 18.8 | (0,1,1) |
| 48.65 | 1.8715 | 5.6 | (1,1,1) |
| 50.63 | 1.8028 | 17.9 | (0,2,-1) |
| 51.34 | 1.7796 | 14.5 | (0,2,0) |
| 53.13 | 1.7239 | 10.3 | (2,0,0) |
| 57.70 | 1.5976 | 11.2 | (1,2,-1) |
| 58.35 | 1.5814 | 13.9 | (1,2,0) |
| 59.59 | 1.5515 | 7.3 | (2,1,0) |
| 62.35 | 1.4893 | 6.4 | (2,1,-1) |
| 62.86 | 1.4785 | 1.6 | (0,2,-2) |
| 64.70 | 1.4408 | 3.5 | (0,2,1) |
| 68.86 | 1.3635 | 7.7 | (2,1,1) |
| 69.13 | 1.3588 | 7.6 | (1,2,-2) |
| 70.89 | 1.3294 | 13.4 | (1,2,1) |
| 76.45 | 1.2459 | 10.3 | (2,2,-1) |
| 77.01 | 1.2382 | 8.6 | (2,2,0) |
| 77.47 | 1.2320 | 1.5 | (0,3,-1) |
| 81.05 | 1.1864 | 3.6 | (0,3,0) |
| 83.29 | 1.1601 | 9.5 | (1,3,-1) |
Energy Properties
Formation Energy/atom
-0.34260
eV/atom
Energy/atom
-7.53354
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.9434
eV/atom
Volume/atom
11.36
ų
c/a Ratio
1.0739
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
1.2522
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.750%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5307
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.500
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-1001603
Reference Citation
The crystal structure and related material properties of LuNiC2 were obtained from the Materials Project database (MP-ID: mp-1001603, 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_LuNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44770319
_cell_length_b 3.70262796
_cell_length_c 3.70262796
_cell_angle_alpha 105.99737621
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuNiC2
_chemical_formula_sum 'Lu1 Ni1 C2'
_cell_volume 45.43571465
_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 0.99823287 0.00176713 1.0
Ni Ni1 1 0.50000000 0.38890523 0.61109477 1.0
C C2 1 0.50000000 0.85307206 0.45520915 1.0
C C3 1 0.50000000 0.54479085 0.14692794 1.0
