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Pa3Ge2Sb

Alexandria ALEX

Alex-ID: agm005755070 · Space group: Immm (#71)

Basic Information

Formula
Pa3Ge2Sb
Alex-ID
agm005755070
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
316.85
ų
Cell a
5.9658
Å
Cell b
7.3076
Å
Cell c
8.3861
Å
α angle
106.67
°
β angle
90.00
°
γ angle
114.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Ge2Sb
Pa
6.00 · 50.0%
Ge
4.00 · 33.3%
Sb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.4330
eV/atom
Corrected total energy
-88.9027
eV
Raw total energy
-88.9027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
18.4328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

PaGe2 Pa5GeSb3 Pa5Ge4

Computed at

2023-08-18 05:05:20.232633

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: agm005755070).

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 agm005755070
data_agm005755070
_cell_length_a     5.96585
_cell_length_b     7.30764
_cell_length_c     8.38611
_cell_angle_alpha  106.67035
_cell_angle_beta   90.00000
_cell_angle_gamma  114.09136
_cell_volume       316.85085
_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 0.49959 1.00000 0.75000 1.00000
  Pa2 Pa 0.50041 0.00000 0.25000 1.00000
  Pa3 Pa 0.82096 0.64240 0.91061 1.00000
  Pa4 Pa 0.17856 0.35760 0.58939 1.00000
  Pa5 Pa 0.82144 0.64240 0.41061 1.00000
  Pa6 Pa 0.17904 0.35760 0.08939 1.00000
  Ge1 Ge 0.33837 0.67622 0.41904 1.00000
  Ge2 Ge 0.33785 0.67622 0.91904 1.00000
  Ge3 Ge 0.66215 0.32378 0.08096 1.00000
  Ge4 Ge 0.66163 0.32378 0.58096 1.00000
  Sb1 Sb 0.00044 0.00000 0.25000 1.00000
  Sb2 Sb 0.99956 1.00000 0.75000 1.00000
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