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CaCe2Te3

Alexandria ALEX

Alex-ID: agm034292667 · Space group: I4/mmm (#139)

Basic Information

Formula
CaCe2Te3
Alex-ID
agm034292667
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
193.45
ų
Cell a
10.1017
Å
Cell b
10.1017
Å
Cell c
10.1017
Å
α angle
154.31
°
β angle
154.31
°
γ angle
36.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe2Te3
Ca
1.00 · 16.7%
Ce
2.00 · 33.3%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-1.4333
eV/atom
Corrected total energy
-31.8949
eV
Raw total energy
-31.8949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
15.3331
Total magnetisation
2.4796
μB

Additional Information

Prototype ID

AB2C3_871_spg71

Decomposition

CeTe CaTe

Computed at

2025-04-15 04:37:25

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: agm034292667).

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 agm034292667
data_agm034292667
_cell_length_a     10.10170
_cell_length_b     10.10170
_cell_length_c     10.10170
_cell_angle_alpha  154.31048
_cell_angle_beta   154.31048
_cell_angle_gamma  36.64849
_cell_volume       193.44743
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.32908 0.32908 0.00000 1.00000
  Ce2 Ce 0.67092 0.67092 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.16332 0.16332 0.00000 1.00000
  Te3 Te 0.83668 0.83668 0.00000 1.00000
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