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Pa(CrGe)2

Alexandria ALEX

Alex-ID: agm005952182 · Space group: Fmmm (#69)

Basic Information

Formula
Pa(CrGe)2
Alex-ID
agm005952182
Elements
3
Sites
5
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
84.46
ų
Cell a
4.4724
Å
Cell b
4.4724
Å
Cell c
5.1541
Å
α angle
107.96
°
β angle
107.96
°
γ angle
106.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(CrGe)2
Pa
1.00 · 20.0%
Cr
2.00 · 40.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
-0.1634
eV/atom
Corrected total energy
-38.7971
eV
Raw total energy
-38.7971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_193_spg69

Decomposition

Pa5Ge4 Cr3Ge PaGe2

Computed at

2023-08-03 14:52:53.863787

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: agm005952182).

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 agm005952182
data_agm005952182
_cell_length_a     4.47240
_cell_length_b     4.47236
_cell_length_c     5.15408
_cell_angle_alpha  107.96145
_cell_angle_beta   107.96421
_cell_angle_gamma  106.80807
_cell_volume       84.45795
_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 0.50000 1.00000
  Cr1 Cr 0.88228 0.38230 0.26429 1.00000
  Cr2 Cr 0.11772 0.61770 0.73571 1.00000
  Ge1 Ge 0.75004 0.75002 0.00002 1.00000
  Ge2 Ge 0.24996 0.24998 0.99998 1.00000
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