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TbFe3Ge2

Alexandria ALEX

Alex-ID: agm005806559 · Space group: C2/m (#12)

Basic Information

Formula
TbFe3Ge2
Alex-ID
agm005806559
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.45
ų
Cell a
4.0450
Å
Cell b
7.0690
Å
Cell c
7.6886
Å
α angle
114.17
°
β angle
90.00
°
γ angle
106.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbFe3Ge2
Tb
2.00 · 16.7%
Fe
6.00 · 50.0%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.3618
eV/atom
Corrected total energy
-82.8517
eV
Raw total energy
-82.8516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
7.3885
Total magnetisation
13.1189
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Tb2Fe3Ge5 Tb7Fe4Ge13 Tb(Fe2Ge)2

Computed at

2023-08-17 18:52:35.906310

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005806559).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005806559
data_agm005806559
_cell_length_a     4.04497
_cell_length_b     7.06896
_cell_length_c     7.68864
_cell_angle_alpha  114.17143
_cell_angle_beta   90.00000
_cell_angle_gamma  106.62506
_cell_volume       190.45349
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.84703 0.69407 0.93439 1.00000
  Tb2 Tb 0.15297 0.30593 0.06561 1.00000
  Fe1 Fe 0.31044 0.62088 0.52658 1.00000
  Fe2 Fe 0.96201 0.92402 0.62743 1.00000
  Fe3 Fe 0.57864 0.15727 0.65100 1.00000
  Fe4 Fe 0.42136 0.84273 0.34900 1.00000
  Fe5 Fe 0.03799 0.07598 0.37257 1.00000
  Fe6 Fe 0.68956 0.37912 0.47342 1.00000
  Ge1 Ge 0.47400 0.94799 0.82614 1.00000
  Ge2 Ge 0.52600 0.05201 0.17386 1.00000
  Ge3 Ge 0.81324 0.62648 0.30173 1.00000
  Ge4 Ge 0.18676 0.37352 0.69827 1.00000
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