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Ce2Tc5Ge4

Alexandria ALEX

Alex-ID: agm003364232 · Space group: Immm (#71)

Basic Information

Formula
Ce2Tc5Ge4
Alex-ID
agm003364232
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
200.35
ų
Cell a
5.4039
Å
Cell b
6.6781
Å
Cell c
6.6780
Å
α angle
85.82
°
β angle
66.13
°
γ angle
66.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Tc5Ge4
Ce
2.00 · 18.2%
Tc
5.00 · 45.5%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2319
eV/atom
Formation energy
-0.2284
eV/atom
Corrected total energy
-84.6798
eV
Raw total energy
-84.6798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_150_spg71

Decomposition

Ce(Tc2Ge)2 CeTcGe Ce2Tc3Ge5

Computed at

2022-02-05 04:51:11.328731

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: agm003364232).

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 agm003364232
data_agm003364232
_cell_length_a     5.40390
_cell_length_b     6.67811
_cell_length_c     6.67800
_cell_angle_alpha  85.82347
_cell_angle_beta   66.13368
_cell_angle_gamma  66.13407
_cell_volume       200.34976
_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 0.27865 0.72135 0.72134 1.00000
  Ce2 Ce 0.72135 0.27865 0.27866 1.00000
  Tc1 Tc 0.24180 0.21376 0.78624 1.00000
  Tc2 Tc 0.75820 0.78624 0.21376 1.00000
  Tc3 Tc 0.00000 0.50000 0.50000 1.00000
  Tc4 Tc 0.75821 0.21376 0.78624 1.00000
  Tc5 Tc 0.24179 0.78624 0.21376 1.00000
  Ge1 Ge 0.24910 0.09146 0.41034 1.00000
  Ge2 Ge 0.75090 0.90854 0.58966 1.00000
  Ge3 Ge 0.75090 0.58965 0.90855 1.00000
  Ge4 Ge 0.24910 0.41035 0.09145 1.00000
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