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CaAc2Te3

Alexandria ALEX

Alex-ID: agm033450094 · Space group: Immm (#71)

Basic Information

Formula
CaAc2Te3
Alex-ID
agm033450094
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
215.80
ų
Cell a
8.1402
Å
Cell b
8.1402
Å
Cell c
8.1402
Å
α angle
147.10
°
β angle
132.01
°
γ angle
59.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc2Te3
Ca
1.00 · 16.7%
Ac
2.00 · 33.3%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-1.5191
eV/atom
Corrected total energy
-28.7585
eV
Raw total energy
-28.7585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
3.0636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

AcTe CaTe

Computed at

2025-04-13 15:23:44

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: agm033450094).

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 agm033450094
data_agm033450094
_cell_length_a     8.14017
_cell_length_b     8.14017
_cell_length_c     8.14017
_cell_angle_alpha  147.09968
_cell_angle_beta   132.01252
_cell_angle_gamma  59.40876
_cell_volume       215.79856
_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
  Ac1 Ac 0.82992 0.82992 0.00000 1.00000
  Ac2 Ac 0.17008 0.17008 0.00000 1.00000
  Te1 Te 0.34493 0.84493 0.50000 1.00000
  Te2 Te 0.65507 0.15507 0.50000 1.00000
  Te3 Te 0.00000 0.50000 0.50000 1.00000
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