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BaAc2Te3

Alexandria ALEX

Alex-ID: agm005651499 · Space group: P6_3/mmc (#194)

Basic Information

Formula
BaAc2Te3
Alex-ID
agm005651499
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
473.46
ų
Cell a
4.7688
Å
Cell b
4.7688
Å
Cell c
24.0406
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAc2Te3
Ba
2.00 · 16.7%
Ac
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-1.5750
eV/atom
Corrected total energy
-58.0298
eV
Raw total energy
-58.0298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
6.7418
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_131_spg194

Decomposition

BaAc3Te4 BaTe

Computed at

2023-08-25 06:01:27.958279

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: agm005651499).

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 agm005651499
data_agm005651499
_cell_length_a     4.76877
_cell_length_b     4.76877
_cell_length_c     24.04055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       473.46417
_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
  Ba1 Ba 0.00000 0.00000 0.25000 1.00000
  Ba2 Ba 0.00000 0.00000 0.75000 1.00000
  Ac1 Ac 0.33333 0.66667 0.92143 1.00000
  Ac2 Ac 0.66667 0.33333 0.07857 1.00000
  Ac3 Ac 0.66667 0.33333 0.42143 1.00000
  Ac4 Ac 0.33333 0.66667 0.57857 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.33333 0.66667 0.15944 1.00000
  Te3 Te 0.33333 0.66667 0.34056 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Te5 Te 0.66667 0.33333 0.65944 1.00000
  Te6 Te 0.66667 0.33333 0.84056 1.00000
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