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CaCu4Te

Alexandria ALEX

Alex-ID: agm005449919 · Space group: F-43m (#216)

Basic Information

Formula
CaCu4Te
Alex-ID
agm005449919
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
102.14
ų
Cell a
5.2469
Å
Cell b
5.2469
Å
Cell c
5.2469
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCu4Te
Ca
1.00 · 16.7%
Cu
4.00 · 66.7%
Te
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4335
eV/atom
Formation energy
-0.1168
eV/atom
Corrected total energy
-22.4843
eV
Raw total energy
-22.4843
eV

Electronic Structure

Indirect band gap
0.5209
eV
Direct band gap
0.6300
eV
DOS at Fermi level
-0.2205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Cu CaTe

Computed at

2023-03-19 06:47:36.210055

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: agm005449919).

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 agm005449919
data_agm005449919
_cell_length_a     5.24686
_cell_length_b     5.24686
_cell_length_c     5.24686
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       102.13697
_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
  Cu1 Cu 0.87446 0.37518 0.37518 1.00000
  Cu2 Cu 0.37518 0.37518 0.87446 1.00000
  Cu3 Cu 0.37518 0.87446 0.37518 1.00000
  Cu4 Cu 0.37518 0.37518 0.37518 1.00000
  Te1 Te 0.75000 0.75000 0.75000 1.00000
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