Basic Information
Formula
LuFeC2
MP-ID
mp-1001606
Elements
3
Sites
4
Density
9.2152
g/cm³
Volume
45.92
ų
Cell a
3.4536
Å
Cell b
3.7145
Å
Cell c
3.7145
Å
α Angle
105.48
°
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 |
|---|---|---|---|
| 24.87 | 3.5797 | 39.1 | (0,0,1) |
| 24.87 | 3.5796 | 39.1 | (0,1,0) |
| 25.80 | 3.4536 | 18.5 | (1,0,0) |
| 30.23 | 2.9564 | 49.7 | (0,1,-1) |
| 36.14 | 2.4854 | 100.0 | (1,0,1) |
| 36.14 | 2.4854 | 100.0 | (1,1,0) |
| 40.10 | 2.2488 | 37.3 | (0,1,1) |
| 40.15 | 2.2459 | 47.4 | (1,1,-1) |
| 48.30 | 1.8845 | 13.2 | (1,1,1) |
| 50.56 | 1.8052 | 16.5 | (0,1,-2) |
| 50.56 | 1.8052 | 16.5 | (0,2,-1) |
| 51.03 | 1.7898 | 15.5 | (0,0,2) |
| 51.03 | 1.7898 | 15.5 | (0,2,0) |
| 53.03 | 1.7268 | 20.2 | (2,0,0) |
| 57.62 | 1.5998 | 13.3 | (1,1,-2) |
| 57.62 | 1.5998 | 13.3 | (1,2,-1) |
| 58.04 | 1.5891 | 13.2 | (1,0,2) |
| 58.04 | 1.5891 | 13.2 | (1,2,0) |
| 59.43 | 1.5553 | 7.8 | (2,0,1) |
| 59.43 | 1.5553 | 7.8 | (2,1,0) |
| 62.27 | 1.4911 | 13.5 | (2,1,-1) |
| 62.87 | 1.4782 | 4.1 | (0,2,-2) |
| 64.08 | 1.4532 | 3.8 | (0,1,2) |
| 64.08 | 1.4532 | 3.8 | (0,2,1) |
Energy Properties
Formation Energy/atom
-0.28473
eV/atom
Energy/atom
-8.14815
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.4015
eV/atom
Volume/atom
11.48
ų
c/a Ratio
1.0756
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.6784
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.036550
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
0.9839
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.717%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5378
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.000
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-1001606
Reference Citation
The crystal structure and related material properties of LuFeC2 were obtained from the Materials Project database (MP-ID: mp-1001606, 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_LuFeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45355062
_cell_length_b 3.71444880
_cell_length_c 3.71445249
_cell_angle_alpha 105.48339967
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuFeC2
_chemical_formula_sum 'Lu1 Fe1 C2'
_cell_volume 45.91984381
_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 0.99224602 0.00775424 1.0
Fe Fe1 1 0.50000000 0.39129127 0.60870956 1.0
C C2 1 0.50000000 0.85728166 0.45581806 1.0
C C3 1 0.50000000 0.54418205 0.14271914 1.0
