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Pa2Zn2ReSi4

Alexandria ALEX

Alex-ID: agm004568942 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pa2Zn2ReSi4
Alex-ID
agm004568942
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
155.29
ų
Cell a
6.0457
Å
Cell b
6.0457
Å
Cell c
6.0457
Å
α angle
89.30
°
β angle
120.41
°
γ angle
120.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Zn2ReSi4
Pa
2.00 · 22.2%
Zn
2.00 · 22.2%
Re
1.00 · 11.1%
Si
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
-0.3313
eV/atom
Corrected total energy
-58.6759
eV
Raw total energy
-58.6759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9239
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Pa2Zn17 Pa2Re3Si5 PaSi2 Zn

Computed at

2022-06-19 20:48:01.641367

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: agm004568942).

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 agm004568942
data_agm004568942
_cell_length_a     6.04574
_cell_length_b     6.04574
_cell_length_c     6.04574
_cell_angle_alpha  89.29949
_cell_angle_beta   120.40526
_cell_angle_gamma  120.40526
_cell_volume       155.28526
_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 0.75000 0.25000 1.00000
  Pa2 Pa 0.50000 0.25000 0.75000 1.00000
  Zn1 Zn 0.00000 0.70567 0.70567 1.00000
  Zn2 Zn 1.00000 0.29433 0.29433 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.71493 0.28507 1.00000
  Si2 Si 0.42986 0.71493 0.71493 1.00000
  Si3 Si 0.00000 0.28507 0.71493 1.00000
  Si4 Si 0.57014 0.28507 0.28507 1.00000
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