LiNd2Ni4C3
High-Entropy Materials HEAMP-ID: mp-3296431 · Space group: P4/mbm (#127)
Basic Information
Formula
LiNd2Ni4C3
MP-ID
mp-3296431
Elements
4
Sites
20
Density
6.8835
g/cm³
Volume
273.19
ų
Cell a
8.2052
Å
Cell b
8.2052
Å
Cell c
4.0578
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mbm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 15.27 | 5.8019 | 2.7 | (1,1,0) |
| 21.66 | 4.1026 | 9.3 | (2,0,0) |
| 24.26 | 3.6695 | 22.8 | (2,1,0) |
| 26.81 | 3.3252 | 17.0 | (1,1,1) |
| 30.82 | 2.9010 | 1.3 | (2,2,0) |
| 31.00 | 2.8850 | 4.3 | (2,0,1) |
| 32.91 | 2.7217 | 100.0 | (2,1,1) |
| 34.57 | 2.5947 | 3.9 | (3,1,0) |
| 38.13 | 2.3599 | 7.9 | (2,2,1) |
| 39.60 | 2.2757 | 12.2 | (3,2,0) |
| 41.30 | 2.1860 | 32.5 | (3,1,1) |
| 44.15 | 2.0513 | 3.8 | (4,0,0) |
| 44.66 | 2.0289 | 19.5 | (0,0,2) |
| 45.58 | 1.9901 | 23.9 | (4,1,0) |
| 45.71 | 1.9849 | 1.8 | (3,2,1) |
| 46.98 | 1.9340 | 7.7 | (3,3,0) |
| 49.69 | 1.8347 | 5.2 | (4,2,0) |
| 49.81 | 1.8307 | 9.8 | (4,0,1) |
| 50.16 | 1.8187 | 2.3 | (2,0,2) |
| 51.47 | 1.7756 | 6.3 | (2,1,2) |
| 52.41 | 1.7458 | 9.6 | (3,3,1) |
| 57.68 | 1.5983 | 1.9 | (3,1,2) |
| 60.79 | 1.5237 | 7.0 | (5,2,0) |
| 61.20 | 1.5144 | 6.5 | (3,2,2) |
Energy Properties
Formation Energy/atom
-0.30597
eV/atom
Energy/atom
-14.20510
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.2051
eV/atom
Volume/atom
13.66
ų
c/a Ratio
0.4945
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3377
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.001240
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.300
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2799
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6407
J/mol·K
Ω Parameter
0.3377
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
30.848%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5700
smaller = more stable mixing
VEC
5.900
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-67.520
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9232
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296431
Reference Citation
The crystal structure and related material properties of LiNd2Ni4C3 were obtained from the Materials Project database (MP-ID: mp-3296431, 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_LiNd2Ni4C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20517421
_cell_length_b 8.20517421
_cell_length_c 4.05778823
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNd2Ni4C3
_chemical_formula_sum 'Li2 Nd4 Ni8 C6'
_cell_volume 273.19012088
_cell_formula_units_Z 2
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
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd2 1 0.34602332 0.15397668 0.00000000 1.0
Nd Nd3 1 0.65397668 0.84602332 0.00000000 1.0
Nd Nd4 1 0.15397668 0.65397668 0.00000000 1.0
Nd Nd5 1 0.84602332 0.34602332 0.00000000 1.0
Ni Ni6 1 0.92158496 0.78934571 0.50000000 1.0
Ni Ni7 1 0.71065429 0.57841504 0.50000000 1.0
Ni Ni8 1 0.42158496 0.71065429 0.50000000 1.0
Ni Ni9 1 0.28934571 0.42158496 0.50000000 1.0
Ni Ni10 1 0.57841504 0.28934571 0.50000000 1.0
Ni Ni11 1 0.78934571 0.07841504 0.50000000 1.0
Ni Ni12 1 0.07841504 0.21065429 0.50000000 1.0
Ni Ni13 1 0.21065429 0.92158496 0.50000000 1.0
C C14 1 0.44082479 0.94082479 0.50000000 1.0
C C15 1 0.05917521 0.44082479 0.50000000 1.0
C C16 1 0.94082479 0.55917521 0.50000000 1.0
C C17 1 0.50000000 0.50000000 0.50000000 1.0
C C18 1 0.55917521 0.05917521 0.50000000 1.0
C C19 1 0.00000000 0.00000000 0.50000000 1.0
