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Pa12CoGe4

Alexandria ALEX

Alex-ID: agm099587786 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pa12CoGe4
Alex-ID
agm099587786
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
386.76
ų
Cell a
9.0744
Å
Cell b
9.0744
Å
Cell c
4.6968
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa12CoGe4
Pa
12.00 · 70.6%
Co
1.00 · 5.9%
Ge
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
-0.2208
eV/atom
Corrected total energy
-143.3309
eV
Raw total energy
-143.3309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.1517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

Pa6CoGe2 Pa7Ge Pa5Ge4

Computed at

2025-04-14 16:26:41

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: agm099587786).

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 agm099587786
data_agm099587786
_cell_length_a     9.07439
_cell_length_b     9.07439
_cell_length_c     4.69682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       386.75756
_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 0.71363 0.50000 1.00000
  Pa2 Pa 0.50000 0.74625 0.50000 1.00000
  Pa3 Pa 0.00000 0.28637 0.50000 1.00000
  Pa4 Pa 0.50000 0.25375 0.50000 1.00000
  Pa5 Pa 0.71363 0.00000 0.50000 1.00000
  Pa6 Pa 0.28637 0.00000 0.50000 1.00000
  Pa7 Pa 0.74625 0.50000 0.50000 1.00000
  Pa8 Pa 0.25375 0.50000 0.50000 1.00000
  Pa9 Pa 0.00000 0.00000 0.00000 1.00000
  Pa10 Pa 0.50000 0.00000 0.00000 1.00000
  Pa11 Pa 0.00000 0.50000 0.00000 1.00000
  Pa12 Pa 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.74638 0.74638 0.00000 1.00000
  Ge2 Ge 0.25362 0.74638 0.00000 1.00000
  Ge3 Ge 0.74638 0.25362 0.00000 1.00000
  Ge4 Ge 0.25362 0.25362 0.00000 1.00000
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