Basic Information
Formula
TbFeC2
MP-ID
mp-999122
Elements
3
Sites
4
Density
8.0290
g/cm³
Volume
49.39
ų
Cell a
3.6442
Å
Cell b
3.7505
Å
Cell c
3.7505
Å
α Angle
105.55
°
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 |
|---|---|---|---|
| 24.43 | 3.6442 | 7.5 | (1,0,0) |
| 24.64 | 3.6133 | 16.2 | (0,1,0) |
| 24.64 | 3.6133 | 16.2 | (0,0,1) |
| 29.92 | 2.9863 | 22.7 | (0,1,-1) |
| 34.97 | 2.5659 | 100.0 | (1,1,0) |
| 38.99 | 2.3098 | 22.6 | (1,1,-1) |
| 39.72 | 2.2690 | 17.5 | (0,1,1) |
| 47.19 | 1.9262 | 5.6 | (1,1,1) |
| 50.03 | 1.8232 | 15.3 | (0,2,-1) |
| 50.06 | 1.8221 | 11.1 | (2,0,0) |
| 50.52 | 1.8067 | 7.2 | (0,2,0) |
| 50.52 | 1.8067 | 7.2 | (0,0,2) |
| 56.43 | 1.6305 | 6.2 | (1,2,-1) |
| 56.43 | 1.6305 | 6.2 | (1,1,-2) |
| 56.57 | 1.6270 | 7.2 | (2,1,0) |
| 56.88 | 1.6187 | 6.0 | (1,2,0) |
| 56.88 | 1.6187 | 6.0 | (1,0,2) |
| 59.42 | 1.5554 | 6.9 | (2,1,-1) |
| 62.17 | 1.4932 | 1.8 | (0,2,-2) |
| 63.44 | 1.4664 | 1.6 | (0,2,1) |
| 63.44 | 1.4664 | 1.6 | (0,1,2) |
| 65.73 | 1.4207 | 7.8 | (2,1,1) |
| 67.83 | 1.3817 | 6.6 | (1,2,-2) |
| 69.04 | 1.3604 | 6.5 | (1,2,1) |
Energy Properties
Formation Energy/atom
-0.25409
eV/atom
Energy/atom
-8.14655
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.6695
eV/atom
Volume/atom
12.35
ų
c/a Ratio
1.0292
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.7934
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.036310
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
0.9583
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.717%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6008
smaller = more stable mixing
VEC
6.250
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-999122
Reference Citation
The crystal structure and related material properties of TbFeC2 were obtained from the Materials Project database (MP-ID: mp-999122, 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_TbFeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64420826
_cell_length_b 3.75053561
_cell_length_c 3.75053475
_cell_angle_alpha 105.54524005
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbFeC2
_chemical_formula_sum 'Tb1 Fe1 C2'
_cell_volume 49.38612462
_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
Tb Tb0 1 -0.00000000 0.99161469 0.00838575 1.0
Fe Fe1 1 0.50000000 0.39157181 0.60842868 1.0
C C2 1 0.50000000 0.85593272 0.45411972 1.0
C C3 1 0.50000000 0.54588078 0.14406784 1.0
