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Pa2Te2H5

Alexandria ALEX

Alex-ID: agm007016738 · Space group: P-1 (#2)

Basic Information

Formula
Pa2Te2H5
Alex-ID
agm007016738
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
120.95
ų
Cell a
3.8290
Å
Cell b
5.2094
Å
Cell c
6.1227
Å
α angle
82.67
°
β angle
86.85
°
γ angle
89.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Te2H5
Pa
2.00 · 22.2%
Te
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1358
eV/atom
Formation energy
-0.4804
eV/atom
Corrected total energy
-45.8029
eV
Raw total energy
-45.8029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0550
eV
DOS at Fermi level
5.2940
Total magnetisation
0.9700
μB

Additional Information

Prototype ID

A2B2C5_508_spg12

Decomposition

PaTeH2 H2

Computed at

2024-01-27 21:50:50.098386

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: agm007016738).

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 agm007016738
data_agm007016738
_cell_length_a     3.82900
_cell_length_b     5.20935
_cell_length_c     6.12265
_cell_angle_alpha  82.67357
_cell_angle_beta   86.85169
_cell_angle_gamma  89.73390
_cell_volume       120.94596
_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 0.22574 0.34354 0.77595 1.00000
  Pa2 Pa 0.77426 0.65646 0.22405 1.00000
  Te1 Te 0.27213 0.14780 0.29256 1.00000
  Te2 Te 0.72787 0.85220 0.70744 1.00000
  H1 H 0.25227 0.61250 0.43603 1.00000
  H2 H 0.74773 0.38750 0.56397 1.00000
  H3 H 0.27291 0.62483 0.03981 1.00000
  H4 H 0.72709 0.37517 0.96019 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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