Navigation

HEAS Data Platform · Materials Science Database

TbCoGe2Pd

Alexandria ALEX

Alex-ID: agm005017004 · Space group: I-4m2 (#119)

Basic Information

Formula
TbCoGe2Pd
Alex-ID
agm005017004
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
87.02
ų
Cell a
4.1252
Å
Cell b
4.1252
Å
Cell c
5.8869
Å
α angle
110.51
°
β angle
110.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCoGe2Pd
Tb
1.00 · 20.0%
Co
1.00 · 20.0%
Ge
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.6592
eV/atom
Corrected total energy
-29.4798
eV
Raw total energy
-29.4798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
2.1905
Total magnetisation
1.1976
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Tb(GePd)2 Tb(CoGe)2

Computed at

2022-07-04 04:19:02.821477

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: agm005017004).

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 agm005017004
data_agm005017004
_cell_length_a     4.12521
_cell_length_b     4.12521
_cell_length_c     5.88685
_cell_angle_alpha  110.51026
_cell_angle_beta   110.51026
_cell_angle_gamma  90.00000
_cell_volume       87.01588
_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
  Co1 Co 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.62210 0.62210 0.24421 1.00000
  Ge2 Ge 0.37790 0.37790 0.75579 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
Get direct link