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Ca2ThTe4

Alexandria ALEX

Alex-ID: agm005877310 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2ThTe4
Alex-ID
agm005877310
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
262.32
ų
Cell a
4.5348
Å
Cell b
7.8380
Å
Cell c
7.8380
Å
α angle
109.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ThTe4
Ca
2.00 · 28.6%
Te
4.00 · 57.1%
Th
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-1.4337
eV/atom
Corrected total energy
-34.0293
eV
Raw total energy
-34.0293
eV

Electronic Structure

Indirect band gap
1.4832
eV
Direct band gap
1.4982
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_30_spg65

Decomposition

ThTe2 CaTe

Computed at

2023-09-03 08:47:08

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: agm005877310).

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 agm005877310
data_agm005877310
_cell_length_a     4.53475
_cell_length_b     7.83800
_cell_length_c     7.83800
_cell_angle_alpha  109.67864
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.31801
_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 0.00000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.00000 0.75362 0.24638 1.00000
  Te2 Te 0.50000 0.75729 0.75729 1.00000
  Te3 Te 0.50000 0.24271 0.24271 1.00000
  Te4 Te 0.00000 0.24638 0.75362 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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