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Ba(La5Te8)2

Alexandria ALEX

Alex-ID: agm017086401 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula
Ba(La5Te8)2
Alex-ID
agm017086401
Elements
3
Sites
27
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
924.35
ų
Cell a
9.7498
Å
Cell b
9.7498
Å
Cell c
9.7241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(La5Te8)2
Ba
1.00 · 3.7%
La
10.00 · 37.0%
Te
16.00 · 59.3%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.6217
eV/atom
Corrected total energy
-145.2500
eV
Raw total energy
-145.2500
eV

Electronic Structure

Indirect band gap
1.1389
eV
Direct band gap
1.1628
eV
DOS at Fermi level
-0.0167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB10C16_9_spg81

Decomposition

La2Te3 BaTe

Computed at

2025-01-03 19:13:24

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: agm017086401).

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 agm017086401
data_agm017086401
_cell_length_a     9.74976
_cell_length_b     9.74976
_cell_length_c     9.72411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       924.35281
_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 0.00000 1.00000
  La1 La 0.25257 0.62552 0.86596 1.00000
  La2 La 0.00000 0.50000 0.25028 1.00000
  La3 La 0.37448 0.25257 0.13404 1.00000
  La4 La 0.74743 0.37448 0.86596 1.00000
  La5 La 0.13185 0.25855 0.62394 1.00000
  La6 La 0.74145 0.13185 0.37606 1.00000
  La7 La 0.50000 0.00000 0.74972 1.00000
  La8 La 0.86815 0.74145 0.62394 1.00000
  La9 La 0.25855 0.86815 0.37606 1.00000
  La10 La 0.62552 0.74743 0.13404 1.00000
  Te1 Te 0.57715 0.67898 0.80998 1.00000
  Te2 Te 0.17207 0.57906 0.54387 1.00000
  Te3 Te 0.92136 0.66460 0.94843 1.00000
  Te4 Te 0.07864 0.33540 0.94843 1.00000
  Te5 Te 0.42285 0.32102 0.80998 1.00000
  Te6 Te 0.32102 0.57715 0.19002 1.00000
  Te7 Te 0.82793 0.42094 0.54387 1.00000
  Te8 Te 0.07556 0.17692 0.30686 1.00000
  Te9 Te 0.67898 0.42285 0.19002 1.00000
  Te10 Te 0.66460 0.07864 0.05157 1.00000
  Te11 Te 0.42094 0.17207 0.45613 1.00000
  Te12 Te 0.57906 0.82793 0.45613 1.00000
  Te13 Te 0.92444 0.82308 0.30686 1.00000
  Te14 Te 0.82308 0.07556 0.69314 1.00000
  Te15 Te 0.33540 0.92136 0.05157 1.00000
  Te16 Te 0.17692 0.92444 0.69314 1.00000
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