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Ba3La2PrTe6

Alexandria ALEX

Alex-ID: agm004615889 · Space group: C2/m (#12)

Basic Information

Formula
Ba3La2PrTe6
Alex-ID
agm004615889
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
458.13
ų
Cell a
8.1657
Å
Cell b
8.1657
Å
Cell c
8.3833
Å
α angle
99.35
°
β angle
99.35
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3La2PrTe6
Ba
3.00 · 25.0%
La
2.00 · 16.7%
Pr
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-1.6373
eV/atom
Corrected total energy
-58.9050
eV
Raw total energy
-58.9050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1566
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

La3PrTe4 BaTe PrTe

Computed at

2022-06-30 07:12:36.821866

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: agm004615889).

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 agm004615889
data_agm004615889
_cell_length_a     8.16569
_cell_length_b     8.16569
_cell_length_c     8.38329
_cell_angle_alpha  99.35240
_cell_angle_beta   99.35240
_cell_angle_gamma  119.94195
_cell_volume       458.12887
_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 0.16705 0.83295 0.50000 1.00000
  Ba2 Ba 0.83295 0.16705 0.50000 1.00000
  Ba3 Ba 0.50000 0.50000 0.50000 1.00000
  La1 La 0.33332 0.66668 0.00000 1.00000
  La2 La 0.66668 0.33332 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.92414 0.59183 0.77236 1.00000
  Te2 Te 0.74385 0.74385 0.22834 1.00000
  Te3 Te 0.07586 0.40817 0.22764 1.00000
  Te4 Te 0.59183 0.92414 0.77236 1.00000
  Te5 Te 0.25615 0.25615 0.77166 1.00000
  Te6 Te 0.40817 0.07586 0.22764 1.00000
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