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Pa3TeH3

Alexandria ALEX

Alex-ID: agm005403726 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Pa3TeH3
Alex-ID
agm005403726
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
228.78
ų
Cell a
6.1161
Å
Cell b
6.1161
Å
Cell c
6.1161
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3TeH3
H
6.00 · 42.9%
Pa
6.00 · 42.9%
Te
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
-0.3263
eV/atom
Corrected total energy
-87.2821
eV
Raw total energy
-87.2821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
23.3778
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

PaTeH2 Pa7Te PaH3

Computed at

2022-10-04 06:12:23

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: agm005403726).

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 agm005403726
data_agm005403726
_cell_length_a     6.11607
_cell_length_b     6.11607
_cell_length_c     6.11607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.77957
_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
  H1 H 0.25000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.25000 1.00000
  H3 H 0.50000 0.75000 0.00000 1.00000
  H4 H 0.75000 0.00000 0.50000 1.00000
  H5 H 0.00000 0.50000 0.75000 1.00000
  H6 H 0.50000 0.25000 0.00000 1.00000
  Pa1 Pa 0.00000 0.25000 0.50000 1.00000
  Pa2 Pa 0.00000 0.75000 0.50000 1.00000
  Pa3 Pa 0.50000 0.00000 0.75000 1.00000
  Pa4 Pa 0.75000 0.50000 0.00000 1.00000
  Pa5 Pa 0.50000 0.00000 0.25000 1.00000
  Pa6 Pa 0.25000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
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