Basic Information
Formula
LaNiC2
MP-ID
mp-1018048
Elements
3
Sites
4
Density
6.6301
g/cm³
Volume
55.51
ų
Cell a
3.8095
Å
Cell b
3.8095
Å
Cell c
3.9968
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
106.87
°
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 |
|---|---|---|---|
| 22.24 | 3.9968 | 3.9 | (0,0,1) |
| 24.42 | 3.6455 | 22.2 | (1,0,0) |
| 29.19 | 3.0597 | 18.4 | (1,-1,0) |
| 33.26 | 2.6934 | 100.0 | (1,0,1) |
| 37.00 | 2.4295 | 22.9 | (1,-1,1) |
| 39.72 | 2.2694 | 15.7 | (1,1,0) |
| 45.38 | 1.9984 | 13.6 | (0,0,2) |
| 45.99 | 1.9735 | 3.3 | (1,1,1) |
| 48.96 | 1.8606 | 15.8 | (2,-1,0) |
| 50.04 | 1.8228 | 11.6 | (2,0,0) |
| 52.20 | 1.7524 | 6.1 | (1,0,2) |
| 54.39 | 1.6868 | 8.6 | (2,-1,1) |
| 54.87 | 1.6732 | 6.6 | (1,-1,2) |
| 55.40 | 1.6584 | 11.8 | (2,0,1) |
| 61.86 | 1.4998 | 8.4 | (1,1,2) |
| 63.32 | 1.4687 | 2.4 | (2,1,0) |
| 65.31 | 1.4288 | 7.1 | (2,-2,1) |
| 68.00 | 1.3786 | 11.7 | (2,1,1) |
| 68.96 | 1.3617 | 10.9 | (2,-1,2) |
| 69.84 | 1.3467 | 8.3 | (2,0,2) |
| 76.06 | 1.2513 | 8.6 | (1,0,3) |
| 78.27 | 1.2215 | 2.4 | (1,-1,3) |
| 78.75 | 1.2152 | 2.9 | (3,0,0) |
| 79.23 | 1.2091 | 8.3 | (3,-1,1) |
Energy Properties
Formation Energy/atom
-0.25270
eV/atom
Energy/atom
-7.54723
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.7546
eV/atom
Volume/atom
13.88
ų
c/a Ratio
1.0492
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
135.707
GPa
GVRH
77.026
GPa
Young's Modulus E
194.314
GPa
Poisson Ratio ν
0.261
Pugh Ratio K/G
1.762
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.259
Lame λ
84.356
GPa
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
0.3222
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.835%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5958
smaller = more stable mixing
VEC
5.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-70.873
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-1018048
Reference Citation
The crystal structure and related material properties of LaNiC2 were obtained from the Materials Project database (MP-ID: mp-1018048, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_LaNiC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80948262
_cell_length_b 3.80948262
_cell_length_c 3.99680262
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.87136786
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNiC2
_chemical_formula_sum 'La1 Ni1 C2'
_cell_volume 55.50574108
_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
La La0 1 0.00053969 0.99946031 0.00000000 1.0
Ni Ni1 1 0.61157844 0.38842156 0.50000000 1.0
C C2 1 0.45107842 0.84819755 0.50000000 1.0
C C3 1 0.15180245 0.54892158 0.50000000 1.0
