Basic Information
Formula
Tb2FeSi2
MP-ID
mp-31094
Elements
3
Sites
10
Density
7.4494
g/cm³
Volume
191.64
ų
Cell a
5.6902
Å
Cell b
5.6902
Å
Cell c
10.0240
Å
α Angle
62.64
°
β Angle
62.64
°
γ Angle
42.76
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 16.75 | 5.2944 | 1.4 | (1,1,1) |
| 20.37 | 4.3591 | 2.9 | (0,0,2) |
| 23.52 | 3.7830 | 93.0 | (1,0,0) |
| 23.67 | 3.7596 | 3.3 | (1,0,1) |
| 25.95 | 3.4338 | 34.4 | (1,1,-1) |
| 27.01 | 3.3006 | 70.7 | (1,1,3) |
| 27.54 | 3.2391 | 17.9 | (1,0,-1) |
| 27.92 | 3.1955 | 22.8 | (1,0,2) |
| 30.77 | 2.9060 | 8.0 | (0,0,3) |
| 33.57 | 2.6693 | 93.3 | (2,1,1) |
| 33.86 | 2.6472 | 38.0 | (2,2,2) |
| 33.90 | 2.6447 | 65.2 | (2,1,2) |
| 34.39 | 2.6076 | 100.0 | (1,0,-2) |
| 34.61 | 2.5919 | 36.7 | (1,1,-2) |
| 34.92 | 2.5697 | 88.1 | (1,0,3) |
| 35.03 | 2.5619 | 22.0 | (2,2,1) |
| 35.84 | 2.5053 | 12.1 | (1,1,4) |
| 36.39 | 2.4690 | 1.6 | (2,1,0) |
| 37.28 | 2.4119 | 61.0 | (2,1,3) |
| 39.09 | 2.3042 | 23.4 | (2,2,0) |
| 40.58 | 2.2233 | 22.4 | (2,2,4) |
| 41.43 | 2.1795 | 34.2 | (0,0,4) |
| 41.79 | 2.1614 | 46.5 | (2,1,-1) |
| 42.91 | 2.1075 | 1.2 | (1,0,-3) |
Energy Properties
Formation Energy/atom
-0.65889
eV/atom
Energy/atom
-6.37816
eV/atom
Energy above Hull
0.0201
eV/atom
Uncorrected Energy
-6.4066
eV/atom
Volume/atom
19.16
ų
c/a Ratio
1.7616
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3403
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.001780
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.400
Element Family
N/A
Solute Fraction
0.600
Interstitial Fraction
0.400
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.428
Family
Tb-rich Multi-Component
Matrix Element
Tb · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31094
Reference Citation
The crystal structure and related material properties of Tb2FeSi2 were obtained from the Materials Project database (MP-ID: mp-31094, 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_Tb2FeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69023780
_cell_length_b 5.69023780
_cell_length_c 10.02398781
_cell_angle_alpha 62.64004072
_cell_angle_beta 62.64004072
_cell_angle_gamma 42.75820026
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2FeSi2
_chemical_formula_sum 'Tb4 Fe2 Si4'
_cell_volume 191.64249787
_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 0.18882400 0.18882400 0.89158100 1.0
Tb Tb1 1 0.81117600 0.81117600 0.10841900 1.0
Tb Tb2 1 0.99855800 0.99855800 0.67239500 1.0
Tb Tb3 1 0.00144200 0.00144200 0.32760500 1.0
Fe Fe4 1 0.72763500 0.72763500 0.62316300 1.0
Fe Fe5 1 0.27236500 0.27236500 0.37683700 1.0
Si Si6 1 0.50193300 0.50193300 0.87268000 1.0
Si Si7 1 0.49806700 0.49806700 0.12732000 1.0
Si Si8 1 0.34262900 0.34262900 0.56425300 1.0
Si Si9 1 0.65737100 0.65737100 0.43574700 1.0
