Basic Information
Formula
TbFeSi2
MP-ID
mp-1025559
Elements
3
Sites
8
Density
6.8111
g/cm³
Volume
132.11
ų
Cell a
8.5375
Å
Cell b
8.5375
Å
Cell c
3.9794
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
152.91
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
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 |
|---|---|---|---|
| 10.66 | 8.3000 | 4.7 | (1,-1,0) |
| 21.41 | 4.1500 | 8.9 | (2,-2,0) |
| 22.87 | 3.8886 | 23.6 | (1,0,0) |
| 24.81 | 3.5883 | 42.1 | (1,-1,1) |
| 27.52 | 3.2416 | 9.1 | (2,-1,0) |
| 31.14 | 2.8723 | 8.2 | (2,-2,1) |
| 32.19 | 2.7812 | 15.9 | (1,0,1) |
| 32.36 | 2.7667 | 12.5 | (3,-3,0) |
| 35.13 | 2.5546 | 44.5 | (3,-2,0) |
| 35.73 | 2.5133 | 100.0 | (2,-1,1) |
| 39.68 | 2.2716 | 24.7 | (3,-3,1) |
| 42.03 | 2.1498 | 9.8 | (3,-2,1) |
| 43.62 | 2.0750 | 5.0 | (4,-4,0) |
| 45.35 | 1.9999 | 21.7 | (1,1,0) |
| 45.59 | 1.9897 | 21.3 | (0,0,2) |
| 49.54 | 1.8399 | 10.6 | (4,-4,1) |
| 50.26 | 1.8153 | 1.9 | (4,-3,1) |
| 50.67 | 1.8016 | 2.1 | (3,-1,0) |
| 50.90 | 1.7942 | 2.1 | (2,-2,2) |
| 51.60 | 1.7713 | 5.8 | (1,0,2) |
| 52.37 | 1.7469 | 11.6 | (2,0,1) |
| 54.08 | 1.6957 | 2.9 | (2,-1,2) |
| 54.81 | 1.6749 | 10.6 | (5,-4,0) |
| 55.34 | 1.6600 | 1.1 | (5,-5,0) |
Energy Properties
Formation Energy/atom
-0.64301
eV/atom
Energy/atom
-6.63264
eV/atom
Energy above Hull
0.0426
eV/atom
Uncorrected Energy
-6.6681
eV/atom
Volume/atom
16.51
ų
c/a Ratio
0.4661
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.2729
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.002070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 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
0.8415
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.017%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3375
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.500
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-1025559
Reference Citation
The crystal structure and related material properties of TbFeSi2 were obtained from the Materials Project database (MP-ID: mp-1025559, 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_TbFeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53753264
_cell_length_b 8.53753264
_cell_length_c 3.97939600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.90506970
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbFeSi2
_chemical_formula_sum 'Tb2 Fe2 Si4'
_cell_volume 132.11070396
_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
Tb Tb0 1 0.60767500 0.39232500 0.25000000 1.0
Tb Tb1 1 0.39232500 0.60767500 0.75000000 1.0
Fe Fe2 1 0.24879300 0.75120700 0.25000000 1.0
Fe Fe3 1 0.75120700 0.24879300 0.75000000 1.0
Si Si4 1 0.96266000 0.03734000 0.25000000 1.0
Si Si5 1 0.03734000 0.96266000 0.75000000 1.0
Si Si6 1 0.81377900 0.18622100 0.25000000 1.0
Si Si7 1 0.18622100 0.81377900 0.75000000 1.0
