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Pa3Tc5As

Alexandria ALEX

Alex-ID: agm072685404 · Space group: P1 (#1)

Basic Information

Formula
Pa3Tc5As
Alex-ID
agm072685404
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
167.32
ų
Cell a
4.9474
Å
Cell b
5.5095
Å
Cell c
6.2493
Å
α angle
98.10
°
β angle
97.17
°
γ angle
89.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Tc5As
Pa
3.00 · 33.3%
Tc
5.00 · 55.6%
As
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-0.2968
eV/atom
Corrected total energy
-87.6470
eV
Raw total energy
-87.6470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_964_spg38

Decomposition

PaTc2 Pa4Tc7As6 PaTc

Computed at

2024-09-23 14:42:16.084056

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: agm072685404).

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 agm072685404
data_agm072685404
_cell_length_a     4.94739
_cell_length_b     5.50946
_cell_length_c     6.24926
_cell_angle_alpha  98.09842
_cell_angle_beta   97.16984
_cell_angle_gamma  89.32534
_cell_volume       167.31849
_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 0.39133 0.64960 0.84405 1.00000
  Pa2 Pa 0.66447 0.16935 0.13853 1.00000
  Pa3 Pa 0.77304 0.72872 0.45845 1.00000
  Tc1 Tc 0.55574 0.18428 0.64935 1.00000
  Tc2 Tc 0.06442 0.06137 0.92582 1.00000
  Tc3 Tc 0.26994 0.39332 0.28035 1.00000
  Tc4 Tc 0.20819 0.88142 0.31239 1.00000
  Tc5 Tc 0.90420 0.57728 0.93940 1.00000
  As1 As 0.03405 0.24249 0.57441 1.00000
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