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PaInGeO

Alexandria ALEX

Alex-ID: agm005202068 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PaInGeO
Alex-ID
agm005202068
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
155.74
ų
Cell a
4.0247
Å
Cell b
4.0247
Å
Cell c
9.6148
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaInGeO
Pa
2.00 · 25.0%
In
2.00 · 25.0%
Ge
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2555
eV/atom
Formation energy
-1.4386
eV/atom
Corrected total energy
-55.1966
eV
Raw total energy
-53.7920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
6.5780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1571_spg129

Decomposition

PaO2 PaGe2 In

Computed at

2022-07-10 15:57:36.835272

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: agm005202068).

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 agm005202068
data_agm005202068
_cell_length_a     4.02472
_cell_length_b     4.02472
_cell_length_c     9.61480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.74411
_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 0.00000 0.63169 1.00000
  Pa2 Pa 0.00000 0.50000 0.36831 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.50000 0.76050 1.00000
  Ge2 Ge 0.50000 0.00000 0.23950 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
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