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Pa2(AlGe)3

Alexandria ALEX

Alex-ID: agm009770046 · Space group: Pmmm (#47)

Basic Information

Formula
Pa2(AlGe)3
Alex-ID
agm009770046
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
157.05
ų
Cell a
4.1151
Å
Cell b
4.2885
Å
Cell c
8.8990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2(AlGe)3
Pa
2.00 · 25.0%
Al
3.00 · 37.5%
Ge
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.3942
eV/atom
Corrected total energy
-47.2394
eV
Raw total energy
-47.2394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

PaAl3 PaAlGe2

Computed at

2024-07-14 22:54:59.765346

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: agm009770046).

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 agm009770046
data_agm009770046
_cell_length_a     4.11512
_cell_length_b     4.28846
_cell_length_c     8.89904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.04596
_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 0.75598 1.00000
  Pa2 Pa 0.00000 0.00000 0.24402 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.73498 1.00000
  Ge2 Ge 0.50000 0.50000 0.26502 1.00000
  Ge3 Ge 0.50000 0.00000 0.00000 1.00000
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