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Ce2NdGa6

Alexandria ALEX

Alex-ID: agm003503202 · Space group: Immm (#71)

Basic Information

Formula
Ce2NdGa6
Alex-ID
agm003503202
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
209.46
ų
Cell a
4.4981
Å
Cell b
7.7300
Å
Cell c
7.7300
Å
α angle
55.61
°
β angle
73.09
°
γ angle
73.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NdGa6
Ce
2.00 · 22.2%
Nd
1.00 · 11.1%
Ga
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2195
eV/atom
Formation energy
-0.4042
eV/atom
Corrected total energy
-38.4535
eV
Raw total energy
-38.4535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
10.9178
Total magnetisation
0.9523
μB

Additional Information

Prototype ID

AB2C6_694_spg71

Decomposition

CeNdGa4 CeGa2

Computed at

2022-02-24 15:43:49.252102

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: agm003503202).

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 agm003503202
data_agm003503202
_cell_length_a     4.49807
_cell_length_b     7.72996
_cell_length_c     7.72996
_cell_angle_alpha  55.61202
_cell_angle_beta   73.08512
_cell_angle_gamma  73.08512
_cell_volume       209.45568
_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 0.39206 0.10794 0.10794 1.00000
  Ce2 Ce 0.60794 0.89206 0.89206 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.19025 0.50508 0.11441 1.00000
  Ga2 Ga 0.80975 0.49492 0.88559 1.00000
  Ga3 Ga 0.80975 0.88559 0.49492 1.00000
  Ga4 Ga 0.00000 0.19998 0.80002 1.00000
  Ga5 Ga 0.00000 0.80002 0.19998 1.00000
  Ga6 Ga 0.19025 0.11441 0.50508 1.00000
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