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CeGeTe

Alexandria ALEX

Alex-ID: agm005663697 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CeGeTe
Alex-ID
agm005663697
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.19
ų
Cell a
4.2141
Å
Cell b
4.2141
Å
Cell c
9.2859
Å
α angle
103.12
°
β angle
103.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGeTe
Ce
2.00 · 33.3%
Ge
2.00 · 33.3%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.9803
eV/atom
Corrected total energy
-33.2679
eV
Raw total energy
-33.2679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.6144
Total magnetisation
0.0087
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

CeGe3 Ce2Te3

Computed at

2023-06-17 12:44:27.590175

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: agm005663697).

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 agm005663697
data_agm005663697
_cell_length_a     4.21415
_cell_length_b     4.21414
_cell_length_c     9.28591
_cell_angle_alpha  103.11526
_cell_angle_beta   103.11526
_cell_angle_gamma  90.00001
_cell_volume       156.18709
_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 0.37470 0.37470 0.74940 1.00000
  Ce2 Ce 0.62530 0.62530 0.25060 1.00000
  Ge1 Ge 0.00000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.18260 0.18260 0.36521 1.00000
  Te2 Te 0.81740 0.81740 0.63479 1.00000
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