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Ca4Tb3Te8

Alexandria ALEX

Alex-ID: agm005706303 · Space group: R-3m (#166)

Basic Information

Formula
Ca4Tb3Te8
Alex-ID
agm005706303
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
548.41
ų
Cell a
8.8402
Å
Cell b
8.8402
Å
Cell c
9.5765
Å
α angle
62.51
°
β angle
62.51
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Tb3Te8
Ca
4.00 · 26.7%
Tb
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-1.4034
eV/atom
Corrected total energy
-68.0900
eV
Raw total energy
-68.0900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3167
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Tb3Te4 CaTe

Computed at

2023-06-29 17:53:07.632771

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: agm005706303).

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 agm005706303
data_agm005706303
_cell_length_a     8.84023
_cell_length_b     8.84023
_cell_length_c     9.57653
_cell_angle_alpha  62.51230
_cell_angle_beta   62.51230
_cell_angle_gamma  60.00000
_cell_volume       548.41296
_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
  Ca2 Ca 0.35597 0.35597 0.93210 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Ca4 Ca 0.64403 0.64403 0.06790 1.00000
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.23455 0.23455 0.29636 1.00000
  Te2 Te 0.23515 0.74898 0.26689 1.00000
  Te3 Te 0.74898 0.74898 0.26689 1.00000
  Te4 Te 0.74898 0.23515 0.26689 1.00000
  Te5 Te 0.76545 0.76545 0.70364 1.00000
  Te6 Te 0.76485 0.25102 0.73311 1.00000
  Te7 Te 0.25102 0.25102 0.73311 1.00000
  Te8 Te 0.25102 0.76485 0.73311 1.00000
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