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CaCe4Te5

Alexandria ALEX

Alex-ID: agm065220554 · Space group: Immm (#71)

Basic Information

Formula
CaCe4Te5
Alex-ID
agm065220554
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
321.91
ų
Cell a
11.9826
Å
Cell b
11.9826
Å
Cell c
11.9826
Å
α angle
158.55
°
β angle
149.18
°
γ angle
37.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe4Te5
Ca
1.00 · 10.0%
Ce
4.00 · 40.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-1.3985
eV/atom
Corrected total energy
-55.4307
eV
Raw total energy
-55.4307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
30.0516
Total magnetisation
4.8384
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

CeTe CaTe

Computed at

2025-03-18 12:33:23

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: agm065220554).

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 agm065220554
data_agm065220554
_cell_length_a     11.98264
_cell_length_b     11.98264
_cell_length_c     11.98264
_cell_angle_alpha  158.55007
_cell_angle_beta   149.18001
_cell_angle_gamma  37.85944
_cell_volume       321.91107
_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 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.89781 0.89781 0.00000 1.00000
  Ce2 Ce 0.29908 0.29908 0.00000 1.00000
  Ce3 Ce 0.70092 0.70092 0.00000 1.00000
  Ce4 Ce 0.10219 0.10219 0.00000 1.00000
  Te1 Te 0.59822 0.09822 0.50000 1.00000
  Te2 Te 0.79952 0.29952 0.50000 1.00000
  Te3 Te 0.20048 0.70048 0.50000 1.00000
  Te4 Te 0.00000 0.50000 0.50000 1.00000
  Te5 Te 0.40178 0.90178 0.50000 1.00000
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