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Pa(CrGe)6

Alexandria ALEX

Alex-ID: agm025702012 · Space group: P6/mmm (#191)

Basic Information

Formula
Pa(CrGe)6
Alex-ID
agm025702012
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
188.93
ų
Cell a
5.1191
Å
Cell b
5.1191
Å
Cell c
8.3251
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(CrGe)6
Pa
1.00 · 7.7%
Cr
6.00 · 46.2%
Ge
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-0.1568
eV/atom
Corrected total energy
-96.9817
eV
Raw total energy
-96.9816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_4_spg191

Decomposition

PaGe3 Cr3Ge Ge

Computed at

2024-12-21 03:50:33

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: agm025702012).

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 agm025702012
data_agm025702012
_cell_length_a     5.11907
_cell_length_b     5.11907
_cell_length_c     8.32513
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       188.93097
_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 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.24990 1.00000
  Cr2 Cr 0.00000 0.50000 0.24990 1.00000
  Cr3 Cr 0.50000 0.50000 0.24990 1.00000
  Cr4 Cr 0.00000 0.50000 0.75010 1.00000
  Cr5 Cr 0.50000 0.00000 0.75010 1.00000
  Cr6 Cr 0.50000 0.50000 0.75010 1.00000
  Ge1 Ge 0.00000 0.00000 0.34845 1.00000
  Ge2 Ge 0.00000 0.00000 0.65155 1.00000
  Ge3 Ge 0.66667 0.33333 0.00000 1.00000
  Ge4 Ge 0.33333 0.66667 0.00000 1.00000
  Ge5 Ge 0.66667 0.33333 0.50000 1.00000
  Ge6 Ge 0.33333 0.66667 0.50000 1.00000
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