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PaTaCo5Ge2

Alexandria ALEX

Alex-ID: agm005168533 · Space group: P4/mmm (#123)

Basic Information

Formula
PaTaCo5Ge2
Alex-ID
agm005168533
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
125.46
ų
Cell a
3.8050
Å
Cell b
3.8050
Å
Cell c
8.6651
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTaCo5Ge2
Pa
1.00 · 11.1%
Ta
1.00 · 11.1%
Co
5.00 · 55.6%
Ge
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2819
eV/atom
Formation energy
-0.1187
eV/atom
Corrected total energy
-67.2730
eV
Raw total energy
-67.2730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8533
Total magnetisation
1.5694
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

Pa(CoGe)2 TaCo3

Computed at

2023-01-20 00:11:42.948435

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: agm005168533).

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 agm005168533
data_agm005168533
_cell_length_a     3.80504
_cell_length_b     3.80504
_cell_length_c     8.66515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.45715
_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 0.00000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.28251 1.00000
  Co2 Co 0.50000 0.00000 0.28251 1.00000
  Co3 Co 0.00000 0.50000 0.71749 1.00000
  Co4 Co 0.50000 0.00000 0.71749 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.13699 1.00000
  Ge2 Ge 0.50000 0.50000 0.86301 1.00000
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