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CeNbAlGe2

Alexandria ALEX

Alex-ID: agm005017075 · Space group: I-4m2 (#119)

Basic Information

Formula
CeNbAlGe2
Alex-ID
agm005017075
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
98.33
ų
Cell a
3.9944
Å
Cell b
3.9944
Å
Cell c
6.7793
Å
α angle
107.13
°
β angle
107.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNbAlGe2
Ce
1.00 · 20.0%
Nb
1.00 · 20.0%
Al
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1107
eV/atom
Formation energy
-0.4896
eV/atom
Corrected total energy
-31.4319
eV
Raw total energy
-31.4319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
6.4015
Total magnetisation
0.3474
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Ce2Ge5 Ce2Nb3Ge4 Ce3NbGe5 NbAl3

Computed at

2022-07-03 21:13:39.616781

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: agm005017075).

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 agm005017075
data_agm005017075
_cell_length_a     3.99437
_cell_length_b     3.99437
_cell_length_c     6.77927
_cell_angle_alpha  107.13365
_cell_angle_beta   107.13365
_cell_angle_gamma  90.00000
_cell_volume       98.32858
_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
  Nb1 Nb 0.25000 0.75000 0.50000 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.60310 0.60310 0.20621 1.00000
  Ge2 Ge 0.39690 0.39690 0.79379 1.00000
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