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PaTaReSi2

Alexandria ALEX

Alex-ID: agm005019220 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
PaTaReSi2
Alex-ID
agm005019220
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
88.89
ų
Cell a
3.9902
Å
Cell b
3.9902
Å
Cell c
6.2555
Å
α angle
108.60
°
β angle
108.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTaReSi2
Pa
1.00 · 20.0%
Ta
1.00 · 20.0%
Re
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.4706
eV/atom
Corrected total energy
-46.9986
eV
Raw total energy
-46.9986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Pa2Re3Si5 Pa2Ta3Si4 Ta5Si3 Pa4Re7Si6

Computed at

2022-08-07 16:45:47.771635

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: agm005019220).

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 agm005019220
data_agm005019220
_cell_length_a     3.99016
_cell_length_b     3.99016
_cell_length_c     6.25555
_cell_angle_alpha  108.59820
_cell_angle_beta   108.59820
_cell_angle_gamma  90.00000
_cell_volume       88.89079
_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
  Ta1 Ta 0.75000 0.25000 0.50000 1.00000
  Re1 Re 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.60520 0.60520 0.21041 1.00000
  Si2 Si 0.39480 0.39480 0.78959 1.00000
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