Navigation

HEAS Data Platform · Materials Science Database

Pa5Te5O2

Alexandria ALEX

Alex-ID: agm003373409 · Space group: C2/m (#12)

Basic Information

Formula
Pa5Te5O2
Alex-ID
agm003373409
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.67
ų
Cell a
3.8819
Å
Cell b
7.2779
Å
Cell c
10.9359
Å
α angle
99.18
°
β angle
90.00
°
γ angle
105.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5Te5O2
Pa
5.00 · 41.7%
Te
5.00 · 41.7%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-1.4542
eV/atom
Corrected total energy
-90.5687
eV
Raw total energy
-89.1641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
21.8236
Total magnetisation
5.7570
μB

Additional Information

Prototype ID

A2B5C5_24_spg12

Decomposition

PaTeO Pa7Te PaTe2

Computed at

2022-02-08 21:25:35.804224

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: agm003373409).

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 agm003373409
data_agm003373409
_cell_length_a     3.88194
_cell_length_b     7.27786
_cell_length_c     10.93585
_cell_angle_alpha  99.17526
_cell_angle_beta   90.00000
_cell_angle_gamma  105.46769
_cell_volume       293.66778
_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
  Pa1 Pa 0.09911 0.19822 0.32194 1.00000
  Pa2 Pa 0.64253 0.28506 0.80210 1.00000
  Pa3 Pa 0.35747 0.71494 0.19790 1.00000
  Pa4 Pa 0.90089 0.80178 0.67806 1.00000
  Pa5 Pa 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.66904 0.33808 0.10219 1.00000
  Te3 Te 0.78231 0.56461 0.39197 1.00000
  Te4 Te 0.21769 0.43539 0.60803 1.00000
  Te5 Te 0.33096 0.66192 0.89781 1.00000
  O1 O 0.05494 0.10988 0.80451 1.00000
  O2 O 0.94506 0.89012 0.19549 1.00000
Get direct link