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Pa4Ga5Re2

Alexandria ALEX

Alex-ID: agm003367488 · Space group: P2/m (#10)

Basic Information

Formula
Pa4Ga5Re2
Alex-ID
agm003367488
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
229.33
ų
Cell a
3.2972
Å
Cell b
7.2127
Å
Cell c
9.6638
Å
α angle
93.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4Ga5Re2
Pa
4.00 · 36.4%
Ga
5.00 · 45.5%
Re
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0806
eV/atom
Formation energy
-0.2160
eV/atom
Corrected total energy
-80.4135
eV
Raw total energy
-80.4135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4372
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Pa7Ga PaGaRe Pa4Ga12Re

Computed at

2022-02-05 04:13:43.040155

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: agm003367488).

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 agm003367488
data_agm003367488
_cell_length_a     3.29717
_cell_length_b     7.21270
_cell_length_c     9.66381
_cell_angle_alpha  93.73014
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.33281
_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 0.74924 0.54949 1.00000
  Pa2 Pa 0.50000 0.15877 0.87906 1.00000
  Pa3 Pa 0.50000 0.25076 0.45051 1.00000
  Pa4 Pa 0.50000 0.84123 0.12094 1.00000
  Ga1 Ga 0.00000 0.55406 0.29623 1.00000
  Ga2 Ga 0.00000 0.20505 0.16491 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.00000 0.79495 0.83509 1.00000
  Ga5 Ga 0.00000 0.44594 0.70377 1.00000
  Re1 Re 0.00000 0.07123 0.65017 1.00000
  Re2 Re 0.00000 0.92877 0.34983 1.00000
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