Basic Information
Formula
Tb3(CuSi)4
MP-ID
mp-3179
Elements
3
Sites
11
Density
7.5820
g/cm³
Volume
184.69
ų
Cell a
4.1408
Å
Cell b
6.5192
Å
Cell c
7.8559
Å
α Angle
114.51
°
β Angle
105.27
°
γ Angle
90.01
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 22.43 | 3.9635 | 26.7 | (1,0,0) |
| 22.43 | 3.9631 | 27.1 | (1,0,-1) |
| 23.81 | 3.7373 | 38.3 | (0,1,1) |
| 23.81 | 3.7373 | 38.9 | (0,1,-2) |
| 25.48 | 3.4956 | 17.9 | (1,-1,0) |
| 25.49 | 3.4951 | 18.1 | (1,1,-1) |
| 26.05 | 3.4209 | 18.8 | (0,0,2) |
| 27.36 | 3.2596 | 39.9 | (0,2,-1) |
| 28.68 | 3.1130 | 17.8 | (1,-1,1) |
| 28.68 | 3.1127 | 17.7 | (1,1,0) |
| 28.68 | 3.1127 | 17.7 | (1,-1,-1) |
| 28.68 | 3.1123 | 18.0 | (1,1,-2) |
| 29.12 | 3.0661 | 3.8 | (1,0,1) |
| 29.13 | 3.0656 | 3.8 | (1,0,-2) |
| 30.37 | 2.9427 | 7.8 | (0,2,0) |
| 30.38 | 2.9427 | 7.7 | (0,2,-2) |
| 35.58 | 2.5234 | 42.1 | (0,1,2) |
| 35.58 | 2.5234 | 41.6 | (0,1,-3) |
| 35.66 | 2.5178 | 65.0 | (1,-2,1) |
| 35.66 | 2.5177 | 65.0 | (1,-2,0) |
| 35.67 | 2.5174 | 65.3 | (1,2,-1) |
| 35.67 | 2.5173 | 64.5 | (1,2,-2) |
| 36.76 | 2.4451 | 73.3 | (1,-1,2) |
| 36.76 | 2.4449 | 73.6 | (1,1,1) |
Energy Properties
Formation Energy/atom
-0.68181
eV/atom
Energy/atom
-16.33286
eV/atom
Energy above Hull
0.0114
eV/atom
Uncorrected Energy
-16.3329
eV/atom
Volume/atom
16.79
ų
c/a Ratio
1.8972
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.364
Element Family
N/A
Solute Fraction
0.636
Interstitial Fraction
0.364
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.566
Family
Cu-rich Multi-Component
Matrix Element
Cu · 0.364
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3179
Reference Citation
The crystal structure and related material properties of Tb3(CuSi)4 were obtained from the Materials Project database (MP-ID: mp-3179, 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_Tb3(CuSi)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14079232
_cell_length_b 6.51920598
_cell_length_c 7.85585277
_cell_angle_alpha 114.51112303
_cell_angle_beta 105.26810921
_cell_angle_gamma 90.00895390
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3(CuSi)4
_chemical_formula_sum 'Tb3 Cu4 Si4'
_cell_volume 184.69285997
_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 0.86905872 0.86927115 0.73801603 1.0
Tb Tb1 1 0.13094128 0.13072885 0.26198397 1.0
Tb Tb2 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.33196135 0.52125589 0.66345925 1.0
Cu Cu4 1 0.66709248 0.85723007 0.33594190 1.0
Cu Cu5 1 0.33290752 0.14276993 0.66405810 1.0
Cu Cu6 1 0.66803865 0.47874411 0.33654075 1.0
Si Si7 1 0.49980949 0.81596340 0.99973838 1.0
Si Si8 1 0.50019051 0.18403660 0.00026162 1.0
Si Si9 1 0.78443379 0.28386999 0.56816615 1.0
Si Si10 1 0.21556621 0.71613001 0.43183385 1.0
