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Ba2LiThTe5

Alexandria ALEX

Alex-ID: agm005160356 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2LiThTe5
Alex-ID
agm005160356
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
663.79
ų
Cell a
4.7126
Å
Cell b
10.3827
Å
Cell c
13.9297
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LiThTe5
Ba
4.00 · 22.2%
Li
2.00 · 11.1%
Th
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0973
eV/atom
Formation energy
-1.2956
eV/atom
Corrected total energy
-81.1006
eV
Raw total energy
-81.1006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.4821
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

BaThTe4 BaTh2Te5 Li2Te BaTe

Computed at

2023-01-16 03:13:23.440529

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: agm005160356).

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 agm005160356
data_agm005160356
_cell_length_a     4.71261
_cell_length_b     10.38268
_cell_length_c     13.92966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.11731
_cell_volume       663.78675
_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 0.87774 0.75549 0.82223 1.00000
  Ba2 Ba 0.11268 0.22535 0.68837 1.00000
  Ba3 Ba 0.12226 0.24451 0.32223 1.00000
  Ba4 Ba 0.88732 0.77465 0.18837 1.00000
  Li1 Li 0.55751 0.11502 0.94585 1.00000
  Li2 Li 0.44249 0.88498 0.44585 1.00000
  Th1 Th 0.79944 0.59888 0.51697 1.00000
  Th2 Th 0.20056 0.40112 0.01697 1.00000
  Te1 Te 0.35380 0.70759 0.00733 1.00000
  Te2 Te 0.68982 0.37964 0.86539 1.00000
  Te3 Te 0.49644 0.99289 0.76417 1.00000
  Te4 Te 0.29266 0.58532 0.66696 1.00000
  Te5 Te 0.95317 0.90633 0.54671 1.00000
  Te6 Te 0.64620 0.29241 0.50733 1.00000
  Te7 Te 0.31018 0.62036 0.36539 1.00000
  Te8 Te 0.50356 0.00711 0.26417 1.00000
  Te9 Te 0.70734 0.41468 0.16696 1.00000
  Te10 Te 0.04683 0.09367 0.04671 1.00000
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