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Pr2CrCo2Ge5

Alexandria ALEX

Alex-ID: agm044003157 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Pr2CrCo2Ge5
Alex-ID
agm044003157
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
354.82
ų
Cell a
8.3697
Å
Cell b
8.3697
Å
Cell c
8.3697
Å
α angle
138.77
°
β angle
107.11
°
γ angle
87.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CrCo2Ge5
Pr
4.00 · 20.0%
Cr
2.00 · 10.0%
Co
4.00 · 20.0%
Ge
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.4986
eV/atom
Corrected total energy
-123.0235
eV
Raw total energy
-123.0235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
14.7250
Total magnetisation
5.0696
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Pr3Co3Ge7 Cr3Ge

Computed at

2024-12-03 01:56:19

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: agm044003157).

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 agm044003157
data_agm044003157
_cell_length_a     8.36973
_cell_length_b     8.36973
_cell_length_c     8.36973
_cell_angle_alpha  138.76590
_cell_angle_beta   107.11022
_cell_angle_gamma  87.35007
_cell_volume       354.81958
_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 0.90202 0.63464 0.26738 1.00000
  Pr2 Pr 0.36725 0.13464 0.23262 1.00000
  Pr3 Pr 0.09798 0.36536 0.73262 1.00000
  Pr4 Pr 0.63275 0.86536 0.76738 1.00000
  Cr1 Cr 0.50000 0.25000 0.75000 1.00000
  Cr2 Cr 0.50000 0.75000 0.25000 1.00000
  Co1 Co 0.95609 0.85993 0.09616 1.00000
  Co2 Co 0.76377 0.35993 0.40384 1.00000
  Co3 Co 0.04391 0.14007 0.90384 1.00000
  Co4 Co 0.23623 0.64007 0.59616 1.00000
  Ge1 Ge 0.22852 0.90161 0.32691 1.00000
  Ge2 Ge 0.57470 0.40161 0.17309 1.00000
  Ge3 Ge 0.77148 0.09839 0.67309 1.00000
  Ge4 Ge 0.42530 0.59839 0.82691 1.00000
  Ge5 Ge 0.00000 0.75000 0.75000 1.00000
  Ge6 Ge 0.00000 0.25000 0.25000 1.00000
  Ge7 Ge 0.72381 0.47381 0.75000 1.00000
  Ge8 Ge 0.27619 0.52619 0.25000 1.00000
  Ge9 Ge 0.27619 0.02619 0.75000 1.00000
  Ge10 Ge 0.72381 0.97381 0.25000 1.00000
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