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CeTaNbGe2

Alexandria ALEX

Alex-ID: agm005016925 · Space group: I-4m2 (#119)

Basic Information

Formula
CeTaNbGe2
Alex-ID
agm005016925
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
101.11
ų
Cell a
4.0832
Å
Cell b
4.0832
Å
Cell c
6.7167
Å
α angle
107.70
°
β angle
107.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTaNbGe2
Ce
1.00 · 20.0%
Ta
1.00 · 20.0%
Nb
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.5241
eV/atom
Corrected total energy
-39.7114
eV
Raw total energy
-39.7114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
7.5118
Total magnetisation
0.7302
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Ce2Nb3Ge4 Ce2Ta3Ge4 Ce4TaGe3 Ta3Ge

Computed at

2022-07-04 06:55:23.882254

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: agm005016925).

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 agm005016925
data_agm005016925
_cell_length_a     4.08317
_cell_length_b     4.08317
_cell_length_c     6.71668
_cell_angle_alpha  107.69547
_cell_angle_beta   107.69547
_cell_angle_gamma  90.00000
_cell_volume       101.10839
_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 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.75000 0.25000 0.50000 1.00000
  Nb1 Nb 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.60437 0.60437 0.20874 1.00000
  Ge2 Ge 0.39563 0.39563 0.79126 1.00000
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