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CeTh(CoGe)4

Alexandria ALEX

Alex-ID: agm021951908 · Space group: P4mm (#99)

Basic Information

Formula
CeTh(CoGe)4
Alex-ID
agm021951908
Elements
4
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
163.56
ų
Cell a
4.0933
Å
Cell b
4.0933
Å
Cell c
9.7618
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTh(CoGe)4
Ce
1.00 · 10.0%
Th
1.00 · 10.0%
Co
4.00 · 40.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.5877
eV/atom
Corrected total energy
-66.1983
eV
Raw total energy
-66.1983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0595
eV
DOS at Fermi level
9.1875
Total magnetisation
0.0047
μB

Additional Information

Prototype ID

ABC4D4_102_spg6

Decomposition

Ce(CoGe)2 Th(CoGe)2

Computed at

2024-11-14 12:23:03.686233

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: agm021951908).

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 agm021951908
data_agm021951908
_cell_length_a     4.09334
_cell_length_b     4.09334
_cell_length_c     9.76177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.56244
_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
  Ce1 Ce 0.50000 0.50000 0.74781 1.00000
  Th1 Th 0.00000 0.00000 0.25229 1.00000
  Co1 Co 0.00000 0.00000 0.62938 1.00000
  Co2 Co 0.50000 0.50000 0.37109 1.00000
  Co3 Co 0.50000 0.00000 0.99850 1.00000
  Co4 Co 0.00000 0.50000 0.99850 1.00000
  Ge1 Ge 0.50000 0.00000 0.50249 1.00000
  Ge2 Ge 0.00000 0.50000 0.50249 1.00000
  Ge3 Ge 0.00000 0.00000 0.87017 1.00000
  Ge4 Ge 0.50000 0.50000 0.12728 1.00000
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