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Pa3Te3H

Alexandria ALEX

Alex-ID: agm003544800 · Space group: C2/m (#12)

Basic Information

Formula
Pa3Te3H
Alex-ID
agm003544800
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.08
ų
Cell a
7.2393
Å
Cell b
7.2393
Å
Cell c
7.2711
Å
α angle
96.07
°
β angle
96.07
°
γ angle
108.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Te3H
Pa
6.00 · 42.9%
Te
6.00 · 42.9%
H
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1704
eV/atom
Formation energy
-0.5282
eV/atom
Corrected total energy
-89.7160
eV
Raw total energy
-89.7160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
23.4206
Total magnetisation
5.0385
μB

Additional Information

Prototype ID

AB3C3_326_spg12

Decomposition

Pa2Te3H Pa7Te PaTeH

Computed at

2022-03-24 18:09:01.559135

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: agm003544800).

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 agm003544800
data_agm003544800
_cell_length_a     7.23932
_cell_length_b     7.23932
_cell_length_c     7.27105
_cell_angle_alpha  96.06807
_cell_angle_beta   96.06807
_cell_angle_gamma  108.64305
_cell_volume       355.08477
_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 0.90391 0.90391 0.12403 1.00000
  Pa2 Pa 0.86173 0.55002 0.70542 1.00000
  Pa3 Pa 0.55002 0.86173 0.70542 1.00000
  Pa4 Pa 0.13827 0.44998 0.29458 1.00000
  Pa5 Pa 0.44998 0.13827 0.29458 1.00000
  Pa6 Pa 0.09609 0.09609 0.87597 1.00000
  Te1 Te 0.60949 0.60949 0.33397 1.00000
  Te2 Te 0.15064 0.84936 0.50000 1.00000
  Te3 Te 0.84936 0.15064 0.50000 1.00000
  Te4 Te 0.25517 0.74483 0.00000 1.00000
  Te5 Te 0.74483 0.25517 0.00000 1.00000
  Te6 Te 0.39051 0.39051 0.66603 1.00000
  H1 H 0.82106 0.82106 0.82046 1.00000
  H2 H 0.17894 0.17894 0.17954 1.00000
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