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Ba2Na3PaTe6

Alexandria ALEX

Alex-ID: agm004645293 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Na3PaTe6
Alex-ID
agm004645293
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
447.97
ų
Cell a
8.3631
Å
Cell b
8.3631
Å
Cell c
7.9280
Å
α angle
100.36
°
β angle
100.36
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Na3PaTe6
Ba
2.00 · 16.7%
Na
3.00 · 25.0%
Pa
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-1.2083
eV/atom
Corrected total energy
-50.6506
eV
Raw total energy
-50.6506
eV

Electronic Structure

Indirect band gap
1.0514
eV
Direct band gap
1.0514
eV
DOS at Fermi level
-0.0199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na3PaTe4 BaTe

Computed at

2022-06-28 00:46:52.162596

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: agm004645293).

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 agm004645293
data_agm004645293
_cell_length_a     8.36311
_cell_length_b     8.36311
_cell_length_c     7.92796
_cell_angle_alpha  100.35667
_cell_angle_beta   100.35667
_cell_angle_gamma  120.02147
_cell_volume       447.97456
_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 0.33302 0.66698 0.00000 1.00000
  Ba2 Ba 0.66698 0.33302 0.00000 1.00000
  Na1 Na 0.16736 0.83264 0.50000 1.00000
  Na2 Na 0.83264 0.16736 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.91758 0.62223 0.75297 1.00000
  Te2 Te 0.78703 0.78703 0.23785 1.00000
  Te3 Te 0.08242 0.37777 0.24703 1.00000
  Te4 Te 0.62223 0.91758 0.75297 1.00000
  Te5 Te 0.21297 0.21297 0.76215 1.00000
  Te6 Te 0.37777 0.08242 0.24703 1.00000
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