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CaCeMg6

Alexandria ALEX

Alex-ID: agm005498768 · Space group: Amm2 (#38)

Basic Information

Formula
CaCeMg6
Alex-ID
agm005498768
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
212.10
ų
Cell a
6.8066
Å
Cell b
6.8066
Å
Cell c
5.2633
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCeMg6
Ca
1.00 · 12.5%
Ce
1.00 · 12.5%
Mg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.0065
eV/atom
Corrected total energy
-17.5557
eV
Raw total energy
-17.5557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
12.5517
Total magnetisation
1.4459
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

CeMg3 Mg CaMg2

Computed at

2023-03-19 02:09:55.242052

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: agm005498768).

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 agm005498768
data_agm005498768
_cell_length_a     6.80660
_cell_length_b     6.80660
_cell_length_c     5.26329
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.56241
_cell_volume       212.10282
_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
  Ca1 Ca 0.08607 0.91393 0.00000 1.00000
  Ce1 Ce 0.41410 0.58590 0.50000 1.00000
  Mg1 Mg 0.59061 0.92480 0.00000 1.00000
  Mg2 Mg 0.07520 0.40939 0.00000 1.00000
  Mg3 Mg 0.58564 0.41436 0.00000 1.00000
  Mg4 Mg 0.90343 0.56412 0.50000 1.00000
  Mg5 Mg 0.43588 0.09657 0.50000 1.00000
  Mg6 Mg 0.90906 0.09094 0.50000 1.00000
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