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Pa3Tc3B8

Alexandria ALEX

Alex-ID: agm003376232 · Space group: Immm (#71)

Basic Information

Formula
Pa3Tc3B8
Alex-ID
agm003376232
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
176.21
ų
Cell a
3.1762
Å
Cell b
8.0145
Å
Cell c
8.0145
Å
α angle
62.61
°
β angle
78.57
°
γ angle
78.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Tc3B8
Pa
3.00 · 21.4%
Tc
3.00 · 21.4%
B
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4228
eV/atom
Formation energy
-0.2099
eV/atom
Corrected total energy
-115.9523
eV
Raw total energy
-115.9523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
9.0332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

PaTcB2 PaTcB4

Computed at

2022-02-08 23:37:28.245562

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: agm003376232).

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 agm003376232
data_agm003376232
_cell_length_a     3.17618
_cell_length_b     8.01448
_cell_length_c     8.01448
_cell_angle_alpha  62.61374
_cell_angle_beta   78.57105
_cell_angle_gamma  78.57105
_cell_volume       176.20827
_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 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.77820 0.22180 0.22180 1.00000
  Pa3 Pa 0.22180 0.77820 0.77820 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.77132 0.22868 1.00000
  Tc3 Tc 0.00000 0.22868 0.77132 1.00000
  B1 B 0.63279 0.10631 0.62810 1.00000
  B2 B 0.36721 0.89369 0.37190 1.00000
  B3 B 0.63279 0.62810 0.10631 1.00000
  B4 B 0.36721 0.37190 0.89369 1.00000
  B5 B 0.84960 0.82531 0.47549 1.00000
  B6 B 0.15040 0.17469 0.52451 1.00000
  B7 B 0.84960 0.47549 0.82531 1.00000
  B8 B 0.15040 0.52451 0.17469 1.00000
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