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Pa2Te3H2

Alexandria ALEX

Alex-ID: agm006634839 · Space group: R-3m (#166)

Basic Information

Formula
Pa2Te3H2
Alex-ID
agm006634839
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
168.31
ų
Cell a
12.1673
Å
Cell b
12.1673
Å
Cell c
12.1673
Å
α angle
19.08
°
β angle
19.08
°
γ angle
19.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Te3H2
Pa
2.00 · 28.6%
Te
3.00 · 42.9%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.7747
eV/atom
Corrected total energy
-40.3247
eV
Raw total energy
-40.3247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1573
Total magnetisation
1.9305
μB

Additional Information

Prototype ID

A2B2C3_569_spg12

Decomposition

PaTe2H PaTeH

Computed at

2024-08-26 05:37:02.563931

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: agm006634839).

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 agm006634839
data_agm006634839
_cell_length_a     12.16729
_cell_length_b     12.16729
_cell_length_c     12.16729
_cell_angle_alpha  19.08444
_cell_angle_beta   19.08444
_cell_angle_gamma  19.08444
_cell_volume       168.30622
_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 0.72729 0.72729 0.72729 1.00000
  Pa2 Pa 0.27271 0.27271 0.27271 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.11629 0.11629 0.11629 1.00000
  Te3 Te 0.88371 0.88371 0.88371 1.00000
  H1 H 0.60830 0.60830 0.60830 1.00000
  H2 H 0.39170 0.39170 0.39170 1.00000
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