Navigation

HEAS Data Platform · Materials Science Database

TbFeGe2Ru

Alexandria ALEX

Alex-ID: agm005016031 · Space group: I-4m2 (#119)

Basic Information

Formula
TbFeGe2Ru
Alex-ID
agm005016031
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
85.87
ų
Cell a
4.0970
Å
Cell b
4.0970
Å
Cell c
5.8791
Å
α angle
110.39
°
β angle
110.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbFeGe2Ru
Tb
1.00 · 20.0%
Fe
1.00 · 20.0%
Ge
2.00 · 40.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-0.5367
eV/atom
Corrected total energy
-34.2892
eV
Raw total energy
-34.2892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1811
Total magnetisation
1.2173
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Tb(Fe2Ge)2 Tb2Ge5Ru3 Tb3(Ge2Ru)2 Tb(GeRu)2

Computed at

2022-07-04 05:42:29.178913

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: agm005016031).

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 agm005016031
data_agm005016031
_cell_length_a     4.09701
_cell_length_b     4.09701
_cell_length_c     5.87909
_cell_angle_alpha  110.39186
_cell_angle_beta   110.39186
_cell_angle_gamma  90.00000
_cell_volume       85.87038
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.62577 0.62577 0.25153 1.00000
  Ge2 Ge 0.37423 0.37423 0.74847 1.00000
  Ru1 Ru 0.25000 0.75000 0.50000 1.00000
Get direct link