Navigation

HEAS Data Platform · Materials Science Database

Pr2Co2Ge5Au

Alexandria ALEX

Alex-ID: agm046055464 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Pr2Co2Ge5Au
Alex-ID
agm046055464
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
369.92
ų
Cell a
8.4160
Å
Cell b
8.4160
Å
Cell c
8.4160
Å
α angle
137.43
°
β angle
106.51
°
γ angle
88.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Co2Ge5Au
Pr
4.00 · 20.0%
Co
4.00 · 20.0%
Ge
10.00 · 50.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5822
eV/atom
Corrected total energy
-111.9146
eV
Raw total energy
-111.9146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Pr2Co2Ge5Au

Computed at

2024-11-01 17:50:27.962020

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: agm046055464).

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 agm046055464
data_agm046055464
_cell_length_a     8.41604
_cell_length_b     8.41604
_cell_length_c     8.41604
_cell_angle_alpha  137.42983
_cell_angle_beta   106.51035
_cell_angle_gamma  88.81745
_cell_volume       369.91799
_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
  Pr1 Pr 0.38936 0.62849 0.76087 1.00000
  Pr2 Pr 0.86763 0.12849 0.73913 1.00000
  Pr3 Pr 0.61064 0.37151 0.23913 1.00000
  Pr4 Pr 0.13237 0.87151 0.26087 1.00000
  Co1 Co 0.47183 0.86818 0.60365 1.00000
  Co2 Co 0.26454 0.36818 0.89635 1.00000
  Co3 Co 0.52817 0.13182 0.39635 1.00000
  Co4 Co 0.73546 0.63182 0.10365 1.00000
  Ge1 Ge 0.71277 0.88280 0.82997 1.00000
  Ge2 Ge 0.05283 0.38280 0.67003 1.00000
  Ge3 Ge 0.28723 0.11720 0.17003 1.00000
  Ge4 Ge 0.94717 0.61720 0.32997 1.00000
  Ge5 Ge 0.50000 0.75000 0.25000 1.00000
  Ge6 Ge 0.50000 0.25000 0.75000 1.00000
  Ge7 Ge 0.24791 0.49791 0.25000 1.00000
  Ge8 Ge 0.75209 0.50209 0.75000 1.00000
  Ge9 Ge 0.75209 0.00209 0.25000 1.00000
  Ge10 Ge 0.24791 0.99791 0.75000 1.00000
  Au1 Au 0.00000 0.25000 0.25000 1.00000
  Au2 Au 0.00000 0.75000 0.75000 1.00000
Get direct link