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KBa2AcTe4

Alexandria ALEX

Alex-ID: agm004835355 · Space group: P2/m (#10)

Basic Information

Formula
KBa2AcTe4
Alex-ID
agm004835355
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
340.69
ų
Cell a
4.9423
Å
Cell b
8.5742
Å
Cell c
8.4890
Å
α angle
108.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa2AcTe4
K
1.00 · 12.5%
Ba
2.00 · 25.0%
Ac
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-1.6047
eV/atom
Corrected total energy
-34.4605
eV
Raw total energy
-34.4605
eV

Electronic Structure

Indirect band gap
1.1310
eV
Direct band gap
1.1310
eV
DOS at Fermi level
-0.0017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

KAcTe2 BaTe

Computed at

2022-07-16 16:55:26.484972

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: agm004835355).

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 agm004835355
data_agm004835355
_cell_length_a     4.94226
_cell_length_b     8.57422
_cell_length_c     8.48903
_cell_angle_alpha  108.72686
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.68736
_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
  K1 K 0.50000 0.50000 0.00000 1.00000
  Ba1 Ba 0.50000 0.00000 0.50000 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.23677 0.23654 1.00000
  Te2 Te 0.50000 0.76323 0.76346 1.00000
  Te3 Te 0.00000 0.23719 0.75438 1.00000
  Te4 Te 0.00000 0.76281 0.24562 1.00000
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