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CeNb2Ga3

Alexandria ALEX

Alex-ID: agm072058751 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
CeNb2Ga3
Alex-ID
agm072058751
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
118.29
ų
Cell a
5.4796
Å
Cell b
5.4796
Å
Cell c
4.5490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNb2Ga3
Ce
1.00 · 16.7%
Nb
2.00 · 33.3%
Ga
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2023
eV/atom
Formation energy
-0.2639
eV/atom
Corrected total energy
-36.7448
eV
Raw total energy
-36.7448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1202
Total magnetisation
1.0754
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Ce3Ga5 Nb3Ga2

Computed at

2024-09-13 14:01:28.107085

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: agm072058751).

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 agm072058751
data_agm072058751
_cell_length_a     5.47962
_cell_length_b     5.47962
_cell_length_c     4.54904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       118.29071
_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
  Nb1 Nb 0.66667 0.33333 0.00000 1.00000
  Nb2 Nb 0.33333 0.66667 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ga3 Ga 0.50000 0.50000 0.50000 1.00000
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