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Pa4TcH2

Alexandria ALEX

Alex-ID: agm096237044 · Space group: Cm (#8)

Basic Information

Formula
Pa4TcH2
Alex-ID
agm096237044
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
120.46
ų
Cell a
3.1970
Å
Cell b
4.2689
Å
Cell c
9.0789
Å
α angle
103.45
°
β angle
88.52
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4TcH2
Pa
4.00 · 57.1%
Tc
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1334
eV/atom
Formation energy
-0.1387
eV/atom
Corrected total energy
-55.8114
eV
Raw total energy
-55.8114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_171_spg82

Decomposition

Pa3Tc Pa PaH3

Computed at

2025-04-10 19:57:26

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: agm096237044).

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 agm096237044
data_agm096237044
_cell_length_a     3.19697
_cell_length_b     4.26891
_cell_length_c     9.07895
_cell_angle_alpha  103.45180
_cell_angle_beta   88.52466
_cell_angle_gamma  90.03315
_cell_volume       120.46472
_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 0.15482 0.37706 0.82585 1.00000
  Pa2 Pa 0.22342 0.16876 0.40735 1.00000
  Pa3 Pa 0.72000 0.77603 0.62381 1.00000
  Pa4 Pa 0.75407 0.54899 0.17083 1.00000
  Tc1 Tc 0.44675 0.96111 0.99475 1.00000
  H1 H 0.96726 0.02209 0.11620 1.00000
  H2 H 0.23368 0.64596 0.36121 1.00000
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