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CePr2Ga3

Alexandria ALEX

Alex-ID: agm003420199 · Space group: Fmmm (#69)

Basic Information

Formula
CePr2Ga3
Alex-ID
agm003420199
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
297.09
ų
Cell a
6.1186
Å
Cell b
6.1186
Å
Cell c
9.7874
Å
α angle
114.63
°
β angle
114.63
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2Ga3
Ce
2.00 · 16.7%
Pr
4.00 · 33.3%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1933
eV/atom
Formation energy
-0.3734
eV/atom
Corrected total energy
-53.6600
eV
Raw total energy
-53.6600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
15.2582
Total magnetisation
1.5738
μB

Additional Information

Prototype ID

AB2C3_869_spg69

Decomposition

CePrGa2 PrGa

Computed at

2022-02-13 04:20:07.614316

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: agm003420199).

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 agm003420199
data_agm003420199
_cell_length_a     6.11864
_cell_length_b     6.11864
_cell_length_c     9.78743
_cell_angle_alpha  114.62844
_cell_angle_beta   114.62844
_cell_angle_gamma  70.53584
_cell_volume       297.08675
_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 0.66748 0.66748 0.33496 1.00000
  Ce2 Ce 0.33252 0.33252 0.66504 1.00000
  Pr1 Pr 0.75000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75586 0.24414 0.00000 1.00000
  Pr3 Pr 0.25000 0.75000 0.50000 1.00000
  Pr4 Pr 0.24414 0.75586 0.00000 1.00000
  Ga1 Ga 0.83842 0.83842 0.15829 1.00000
  Ga2 Ga 0.68013 0.68013 0.84171 1.00000
  Ga3 Ga 0.16158 0.16158 0.84171 1.00000
  Ga4 Ga 0.31987 0.31987 0.15829 1.00000
  Ga5 Ga 0.15779 0.15779 0.31558 1.00000
  Ga6 Ga 0.84221 0.84221 0.68442 1.00000
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