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PaTl2H7

Alexandria ALEX

Alex-ID: agm006203369 · Space group: Fm-3m (#225)

Basic Information

Formula
PaTl2H7
Alex-ID
agm006203369
Elements
3
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
112.57
ų
Cell a
5.4196
Å
Cell b
5.4197
Å
Cell c
5.4198
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTl2H7
Pa
1.00 · 10.0%
Tl
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.6533
eV/atom
Formation energy
0.4357
eV/atom
Corrected total energy
-32.5527
eV
Raw total energy
-32.5527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_267_spg139

Decomposition

PaH4 TlH3 Tl

Computed at

2024-02-01 13:39:17

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: agm006203369).

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 agm006203369
data_agm006203369
_cell_length_a     5.41958
_cell_length_b     5.41972
_cell_length_c     5.41983
_cell_angle_alpha  60.00163
_cell_angle_beta   60.00432
_cell_angle_gamma  60.00140
_cell_volume       112.57377
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.75000 0.75000 0.75000 1.00000
  Tl2 Tl 0.25000 0.25000 0.25000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.28206 0.71793 0.28207 1.00000
  H3 H 0.71793 0.28206 0.28207 1.00000
  H4 H 0.28207 0.71794 0.71793 1.00000
  H5 H 0.71794 0.71794 0.28207 1.00000
  H6 H 0.28206 0.28206 0.71793 1.00000
  H7 H 0.71794 0.28207 0.71793 1.00000
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