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Ce5PrGe5

Alexandria ALEX

Alex-ID: agm003672563 · Space group: C2/m (#12)

Basic Information

Formula
Ce5PrGe5
Alex-ID
agm003672563
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.22
ų
Cell a
5.9895
Å
Cell b
7.3031
Å
Cell c
8.4498
Å
α angle
106.57
°
β angle
90.00
°
γ angle
114.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5PrGe5
Ce
5.00 · 45.5%
Pr
1.00 · 9.1%
Ge
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1891
eV/atom
Formation energy
-0.5436
eV/atom
Corrected total energy
-63.5201
eV
Raw total energy
-63.5201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
20.3947
Total magnetisation
2.3007
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

Ce5Ge4 PrGe

Computed at

2022-04-09 13:07:58.138549

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: agm003672563).

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 agm003672563
data_agm003672563
_cell_length_a     5.98951
_cell_length_b     7.30314
_cell_length_c     8.44983
_cell_angle_alpha  106.56506
_cell_angle_beta   90.00000
_cell_angle_gamma  114.20886
_cell_volume       320.21526
_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
  Ce1 Ce 0.66277 0.32554 0.33384 1.00000
  Ce2 Ce 0.66833 0.33666 0.83582 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.33167 0.66334 0.16418 1.00000
  Ce5 Ce 0.33723 0.67446 0.66616 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.82908 0.65815 0.17445 1.00000
  Ge2 Ge 0.83082 0.66164 0.65705 1.00000
  Ge3 Ge 0.50000 0.00000 0.00000 1.00000
  Ge4 Ge 0.16918 0.33836 0.34295 1.00000
  Ge5 Ge 0.17092 0.34185 0.82555 1.00000
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