Navigation

HEAS Data Platform · Materials Science Database

Ce2MnGa6

Alexandria ALEX

Alex-ID: agm005745697 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ce2MnGa6
Alex-ID
agm005745697
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
172.80
ų
Cell a
6.2520
Å
Cell b
6.2520
Å
Cell c
6.2520
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MnGa6
Ce
2.00 · 22.2%
Mn
1.00 · 11.1%
Ga
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5143
eV/atom
Corrected total energy
-43.8555
eV
Raw total energy
-43.8555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3096
Total magnetisation
3.3354
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

Ce2MnGa6

Computed at

2023-07-08 17:57:13.900338

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: agm005745697).

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 agm005745697
data_agm005745697
_cell_length_a     6.25200
_cell_length_b     6.25200
_cell_length_c     6.25200
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  59.99999
_cell_volume       172.79901
_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 0.25000 0.25000 0.25000 1.00000
  Ce2 Ce 0.75000 0.75000 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.28093 0.71907 0.71907 1.00000
  Ga2 Ga 0.28093 0.71907 0.28093 1.00000
  Ga3 Ga 0.71907 0.28093 0.71907 1.00000
  Ga4 Ga 0.71907 0.28093 0.28093 1.00000
  Ga5 Ga 0.71907 0.71907 0.28093 1.00000
  Ga6 Ga 0.28093 0.28093 0.71907 1.00000
Get direct link