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PaGaGeN

Alexandria ALEX

Alex-ID: agm005202307 · Space group: P4/nmm (#129)

Basic Information

Formula
PaGaGeN
Alex-ID
agm005202307
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
142.25
ų
Cell a
3.9551
Å
Cell b
3.9551
Å
Cell c
9.0933
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaGaGeN
Pa
2.00 · 25.0%
Ga
2.00 · 25.0%
Ge
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-0.9151
eV/atom
Corrected total energy
-57.5164
eV
Raw total energy
-57.5164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.8422
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

PaGeN Ga

Computed at

2022-07-10 15:26:39.623851

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: agm005202307).

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 agm005202307
data_agm005202307
_cell_length_a     3.95513
_cell_length_b     3.95513
_cell_length_c     9.09327
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.24668
_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 0.50000 0.87053 1.00000
  Pa2 Pa 0.50000 0.00000 0.12947 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.00000 0.70367 1.00000
  Ge2 Ge 0.00000 0.50000 0.29633 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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