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CaAc(TbTe2)2

Alexandria ALEX

Alex-ID: agm004835232 · Space group: P2/m (#10)

Basic Information

Formula
CaAc(TbTe2)2
Alex-ID
agm004835232
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
257.88
ų
Cell a
4.4611
Å
Cell b
7.8197
Å
Cell c
7.8152
Å
α angle
71.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc(TbTe2)2
Ca
1.00 · 12.5%
Ac
1.00 · 12.5%
Tb
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-1.4173
eV/atom
Corrected total energy
-39.2801
eV
Raw total energy
-39.2801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

AcTe CaTe TbTe

Computed at

2022-07-13 10:16:16.450402

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: agm004835232).

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 agm004835232
data_agm004835232
_cell_length_a     4.46113
_cell_length_b     7.81974
_cell_length_c     7.81520
_cell_angle_alpha  71.06601
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       257.88065
_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 0.49999 0.50000 1.00000
  Ac1 Ac 0.50000 0.50000 1.00000 1.00000
  Tb1 Tb 0.00000 0.00000 1.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.76717 0.73490 1.00000
  Te2 Te 1.00000 0.23283 0.26510 1.00000
  Te3 Te 0.50000 0.76127 0.25466 1.00000
  Te4 Te 0.50000 0.23873 0.74533 1.00000
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