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Pa3Ge3Os2

Alexandria ALEX

Alex-ID: agm009022089 · Space group: Cmcm (#63)

Basic Information

Formula
Pa3Ge3Os2
Alex-ID
agm009022089
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
324.24
ų
Cell a
5.5411
Å
Cell b
5.5411
Å
Cell c
14.6983
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Ge3Os2
Pa
6.00 · 37.5%
Ge
6.00 · 37.5%
Os
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-0.4911
eV/atom
Corrected total energy
-137.4734
eV
Raw total energy
-137.4734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_64_spg63

Decomposition

PaGe2 PaGeOs Pa5Ge4

Computed at

2024-05-03 22:26:38.078332

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: agm009022089).

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 agm009022089
data_agm009022089
_cell_length_a     5.54115
_cell_length_b     5.54115
_cell_length_c     14.69825
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.07349
_cell_volume       324.23578
_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 0.09459 0.90541 0.89239 1.00000
  Pa2 Pa 0.90541 0.09459 0.39239 1.00000
  Pa3 Pa 0.09459 0.90541 0.60761 1.00000
  Pa4 Pa 0.90541 0.09459 0.10761 1.00000
  Pa5 Pa 0.36300 0.63700 0.75000 1.00000
  Pa6 Pa 0.63700 0.36300 0.25000 1.00000
  Ge1 Ge 0.38015 0.61985 0.96689 1.00000
  Ge2 Ge 0.61985 0.38015 0.46689 1.00000
  Ge3 Ge 0.38015 0.61985 0.53311 1.00000
  Ge4 Ge 0.61985 0.38015 0.03311 1.00000
  Ge5 Ge 0.65185 0.34815 0.75000 1.00000
  Ge6 Ge 0.34815 0.65185 0.25000 1.00000
  Os1 Os 0.18485 0.81515 0.38779 1.00000
  Os2 Os 0.81515 0.18485 0.88779 1.00000
  Os3 Os 0.18485 0.81515 0.11221 1.00000
  Os4 Os 0.81515 0.18485 0.61221 1.00000
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