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Ce19Ga13

Alexandria ALEX

Alex-ID: agm005257554 · Space group: P4/m (#83)

Alexandria Database API

Basic Information

Formula
Ce19Ga13
Alex-ID
agm005257554
Elements
2
Sites
32
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
789.43
ų
Cell a
8.1577
Å
Cell b
8.1577
Å
Cell c
11.8625
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce19Ga13
Ce
19.00 · 59.4%
Ga
13.00 · 40.6%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.3825
eV/atom
Corrected total energy
-164.3646
eV
Raw total energy
-164.3646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
82.5379
Total magnetisation
12.2981
μB

Additional Information

Prototype ID

A13B19_2_spg83

Decomposition

CeGa Ce2Ga

Computed at

2024-10-19 21:29:30

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: agm005257554).

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 agm005257554
data_agm005257554
_cell_length_a     8.15770
_cell_length_b     8.15770
_cell_length_c     11.86252
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       789.42823
_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 0.91760 0.42015 0.41285 1.00000
  Ce2 Ce 0.56545 0.41452 0.90912 1.00000
  Ce3 Ce 0.93455 0.08548 0.90912 1.00000
  Ce4 Ce 0.58240 0.07985 0.41285 1.00000
  Ce5 Ce 0.41452 0.93455 0.90912 1.00000
  Ce6 Ce 0.07985 0.91760 0.41285 1.00000
  Ce7 Ce 0.42015 0.58240 0.41285 1.00000
  Ce8 Ce 0.08548 0.56545 0.90912 1.00000
  Ce9 Ce 0.08504 0.56574 0.59056 1.00000
  Ce10 Ce 0.42028 0.58263 0.08666 1.00000
  Ce11 Ce 0.07972 0.91737 0.08666 1.00000
  Ce12 Ce 0.41496 0.93426 0.59056 1.00000
  Ce13 Ce 0.58263 0.07972 0.08666 1.00000
  Ce14 Ce 0.93426 0.08504 0.59056 1.00000
  Ce15 Ce 0.56574 0.41496 0.59056 1.00000
  Ce16 Ce 0.91737 0.42028 0.08666 1.00000
  Ce17 Ce 0.25000 0.25000 0.25018 1.00000
  Ce18 Ce 0.75000 0.75000 0.25127 1.00000
  Ce19 Ce 0.75000 0.75000 0.75137 1.00000
  Ga1 Ga 0.12353 0.62098 0.24973 1.00000
  Ga2 Ga 0.37916 0.63749 0.74982 1.00000
  Ga3 Ga 0.12084 0.86251 0.74982 1.00000
  Ga4 Ga 0.37647 0.87902 0.24973 1.00000
  Ga5 Ga 0.63749 0.12084 0.74982 1.00000
  Ga6 Ga 0.87902 0.12353 0.24973 1.00000
  Ga7 Ga 0.62098 0.37647 0.24973 1.00000
  Ga8 Ga 0.86251 0.37916 0.74982 1.00000
  Ga9 Ga 0.25000 0.25000 0.50644 1.00000
  Ga10 Ga 0.25000 0.25000 0.99377 1.00000
  Ga11 Ga 0.75000 0.75000 0.50194 1.00000
  Ga12 Ga 0.75000 0.75000 0.00022 1.00000
  Ga13 Ga 0.25000 0.25000 0.74985 1.00000
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