Basic Information
Formula
Lu2Fe2Si2C
MP-ID
mp-1025357
Elements
4
Sites
7
Density
8.7142
g/cm³
Volume
100.96
ų
Cell a
5.5256
Å
Cell b
5.5256
Å
Cell c
6.5596
Å
α Angle
53.41
°
β Angle
53.41
°
γ Angle
40.78
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 17.46 | 5.0797 | 9.4 | (1,1,1) |
| 22.24 | 3.9973 | 18.8 | (1,1,0) |
| 25.68 | 3.4690 | 37.3 | (0,1,0) |
| 25.68 | 3.4690 | 37.3 | (1,0,0) |
| 27.19 | 3.2798 | 33.4 | (1,1,2) |
| 35.10 | 2.5564 | 72.3 | (2,1,1) |
| 35.17 | 2.5520 | 12.6 | (0,1,-1) |
| 35.17 | 2.5520 | 12.6 | (1,0,-1) |
| 35.34 | 2.5398 | 20.0 | (2,2,2) |
| 35.46 | 2.5312 | 25.1 | (0,0,2) |
| 36.34 | 2.4719 | 32.5 | (2,2,1) |
| 36.44 | 2.4659 | 29.3 | (1,1,-1) |
| 37.72 | 2.3850 | 29.8 | (2,1,2) |
| 37.78 | 2.3814 | 100.0 | (1,0,2) |
| 41.20 | 2.1912 | 15.9 | (1,2,0) |
| 41.20 | 2.1912 | 15.9 | (2,1,0) |
| 42.84 | 2.1109 | 23.6 | (2,2,3) |
| 42.92 | 2.1072 | 3.0 | (1,1,3) |
| 47.21 | 1.9252 | 34.0 | (1,-1,0) |
| 49.99 | 1.8244 | 2.5 | (3,2,2) |
| 50.71 | 1.8002 | 1.4 | (2,0,1) |
| 52.78 | 1.7345 | 2.0 | (0,2,0) |
| 52.78 | 1.7345 | 2.0 | (2,0,0) |
| 53.29 | 1.7190 | 11.4 | (3,2,3) |
Energy Properties
Formation Energy/atom
-0.69896
eV/atom
Energy/atom
-7.27968
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.5487
eV/atom
Volume/atom
14.42
ų
c/a Ratio
1.1871
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0723
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000720
μB/ų
Elastic Properties
KVRH
141.073
GPa
GVRH
84.313
GPa
Young's Modulus E
210.920
GPa
Poisson Ratio ν
0.251
Pugh Ratio K/G
1.673
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.400
Lame λ
84.864
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Lu · 0.286
Element Family
Lanthanide
Solute Fraction
0.714
Interstitial Fraction
0.429
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3518
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2387
J/mol·K
Ω Parameter
1.1096
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.636%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4046
smaller = more stable mixing
VEC
4.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.224
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9751
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025357
Reference Citation
The crystal structure and related material properties of Lu2Fe2Si2C were obtained from the Materials Project database (MP-ID: mp-1025357, 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_Lu2Fe2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52563200
_cell_length_b 5.52563219
_cell_length_c 6.55957380
_cell_angle_alpha 53.41126907
_cell_angle_beta 53.41126602
_cell_angle_gamma 40.77973937
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Fe2Si2C
_chemical_formula_sum 'Lu2 Fe2 Si2 C1'
_cell_volume 100.95738094
_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 0.44212865 0.44212865 0.29088489 1.0
Lu Lu1 1 0.55787135 0.55787135 0.70911511 1.0
Fe Fe2 1 0.79691285 0.79691285 0.09914213 1.0
Fe Fe3 1 0.20308715 0.20308715 0.90085787 1.0
Si Si4 1 0.84160360 0.84160360 0.71037808 1.0
Si Si5 1 0.15839640 0.15839640 0.28962192 1.0
C C6 1 0.00000000 0.00000000 0.00000000 1.0
