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Pa8TcH4

Alexandria ALEX

Alex-ID: agm097463757 · Space group: Pm (#6)

Basic Information

Formula
Pa8TcH4
Alex-ID
agm097463757
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
225.19
ų
Cell a
3.1108
Å
Cell b
9.2263
Å
Cell c
9.1999
Å
α angle
58.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa8TcH4
Pa
8.00 · 61.5%
Tc
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1689
eV/atom
Formation energy
-0.0737
eV/atom
Corrected total energy
-100.2731
eV
Raw total energy
-100.2731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

Pa3Tc Pa PaH3

Computed at

2025-06-16 01:01:11

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: agm097463757).

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 agm097463757
data_agm097463757
_cell_length_a     3.11079
_cell_length_b     9.22632
_cell_length_c     9.19987
_cell_angle_alpha  58.52405
_cell_angle_beta   89.99557
_cell_angle_gamma  89.99523
_cell_volume       225.19473
_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 0.92330 0.30603 0.01096 1.00000
  Pa2 Pa 0.92317 0.73161 0.30717 1.00000
  Pa3 Pa 0.42311 0.64663 0.67074 1.00000
  Pa4 Pa 0.42300 0.03513 0.66476 1.00000
  Pa5 Pa 0.92309 0.01722 0.35301 1.00000
  Pa6 Pa 0.42312 0.37834 0.30145 1.00000
  Pa7 Pa 0.92290 0.31598 0.69399 1.00000
  Pa8 Pa 0.92298 0.72326 0.98568 1.00000
  Tc1 Tc 0.42300 0.01450 0.02813 1.00000
  H1 H 0.92301 0.01527 0.90534 1.00000
  H2 H 0.42316 0.52241 0.98881 1.00000
  H3 H 0.92308 0.45566 0.41785 1.00000
  H4 H 0.92308 0.83795 0.67212 1.00000
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