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ThIn2(CoGe)4

Alexandria ALEX

Alex-ID: agm020145342 · Space group: I-42m (#121)

Basic Information

Formula
ThIn2(CoGe)4
Alex-ID
agm020145342
Elements
4
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
186.20
ų
Cell a
6.2934
Å
Cell b
6.2934
Å
Cell c
6.2934
Å
α angle
115.55
°
β angle
115.55
°
γ angle
97.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThIn2(CoGe)4
Th
1.00 · 9.1%
In
2.00 · 18.2%
Co
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.3333
eV/atom
Corrected total energy
-63.5925
eV
Raw total energy
-63.5925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_77_spg121

Decomposition

Th(CoGe)2 In CoGe

Computed at

2024-09-13 11:00:58.614107

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: agm020145342).

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 agm020145342
data_agm020145342
_cell_length_a     6.29343
_cell_length_b     6.29343
_cell_length_c     6.29343
_cell_angle_alpha  115.54783
_cell_angle_beta   115.54783
_cell_angle_gamma  97.90155
_cell_volume       186.19789
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.24402 0.24402 0.68634 1.00000
  Co2 Co 0.55768 0.55768 0.31366 1.00000
  Co3 Co 0.75598 0.44232 0.00000 1.00000
  Co4 Co 0.44232 0.75598 0.00000 1.00000
  Ge1 Ge 0.12405 0.49420 0.00000 1.00000
  Ge2 Ge 0.49420 0.12405 0.00000 1.00000
  Ge3 Ge 0.87595 0.87595 0.37016 1.00000
  Ge4 Ge 0.50580 0.50580 0.62984 1.00000
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