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PaTe2H7

Alexandria ALEX

Alex-ID: agm006200271 · Space group: P1 (#1)

Basic Information

Formula
PaTe2H7
Alex-ID
agm006200271
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
167.15
ų
Cell a
4.3116
Å
Cell b
4.3033
Å
Cell c
11.2292
Å
α angle
101.18
°
β angle
67.84
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTe2H7
H
7.00 · 70.0%
Te
2.00 · 20.0%
Pa
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-0.1873
eV/atom
Corrected total energy
-40.3330
eV
Raw total energy
-40.3330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
5.9600
Total magnetisation
1.9675
μB

Additional Information

Prototype ID

AB2C7_1548_spg1

Decomposition

PaTe2H H2

Computed at

2024-02-01 14:16:27

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: agm006200271).

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 agm006200271
data_agm006200271
_cell_length_a     4.31156
_cell_length_b     4.30326
_cell_length_c     11.22920
_cell_angle_alpha  101.17593
_cell_angle_beta   67.83730
_cell_angle_gamma  119.96944
_cell_volume       167.14802
_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 0.08599 0.80080 0.52777 1.00000
  H2 H 0.99294 0.74620 0.59702 1.00000
  H3 H 0.51423 0.41428 0.44470 1.00000
  H4 H 0.81257 0.03187 0.37555 1.00000
  H5 H 0.62052 0.10107 0.64441 1.00000
  H6 H 0.40657 0.46161 0.50876 1.00000
  H7 H 0.94088 0.17937 0.40907 1.00000
  Te1 Te 0.46144 0.10471 0.80793 1.00000
  Te2 Te 0.44759 0.77667 0.16249 1.00000
  Pa1 Pa 0.94966 0.44082 0.99047 1.00000
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