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CePr7Ga4

Alexandria ALEX

Alex-ID: agm003667070 · Space group: C2/m (#12)

Basic Information

Formula
CePr7Ga4
Alex-ID
agm003667070
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.66
ų
Cell a
5.6392
Å
Cell b
9.3521
Å
Cell c
7.5720
Å
α angle
77.19
°
β angle
68.14
°
γ angle
72.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr7Ga4
Ce
1.00 · 8.3%
Pr
7.00 · 58.3%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2039
eV/atom
Formation energy
-0.1919
eV/atom
Corrected total energy
-53.8414
eV
Raw total energy
-53.8414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.2384
Total magnetisation
1.1913
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Pr5Ga3 Ce Pr

Computed at

2022-04-08 23:18:32.840893

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: agm003667070).

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 agm003667070
data_agm003667070
_cell_length_a     5.63919
_cell_length_b     9.35211
_cell_length_c     7.57203
_cell_angle_alpha  77.18832
_cell_angle_beta   68.13817
_cell_angle_gamma  72.45272
_cell_volume       350.65713
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.79597 0.88313 0.52492 1.00000
  Pr2 Pr 0.20403 0.11687 0.47508 1.00000
  Pr3 Pr 0.06569 0.61093 0.25770 1.00000
  Pr4 Pr 0.93431 0.38907 0.74230 1.00000
  Pr5 Pr 0.29262 0.64863 0.76613 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.70738 0.35137 0.23387 1.00000
  Ga1 Ga 0.55165 0.24531 0.65139 1.00000
  Ga2 Ga 0.44835 0.75469 0.34861 1.00000
  Ga3 Ga 0.67734 0.66899 0.97633 1.00000
  Ga4 Ga 0.32266 0.33101 0.02367 1.00000
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