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CeMgAl

Alexandria ALEX

Alex-ID: agm002220172 · Space group: Cmcm (#63)

Basic Information

Formula
CeMgAl
Alex-ID
agm002220172
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
137.21
ų
Cell a
4.3094
Å
Cell b
4.5090
Å
Cell c
7.3840
Å
α angle
89.99
°
β angle
107.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMgAl
Mg
2.00 · 33.3%
Al
2.00 · 33.3%
Ce
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-0.1896
eV/atom
Corrected total energy
-23.6854
eV
Raw total energy
-23.6854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
10.1447
Total magnetisation
1.8344
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

Ce2MgAl3 CeMg3 Ce

Computed at

2018-06-28 12:50:02

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: agm002220172).

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 agm002220172
data_agm002220172
_cell_length_a     4.30943
_cell_length_b     4.50902
_cell_length_c     7.38403
_cell_angle_alpha  89.99040
_cell_angle_beta   107.00705
_cell_angle_gamma  90.00056
_cell_volume       137.20697
_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
  Mg1 Mg 0.25140 0.75000 0.50281 1.00000
  Mg2 Mg 0.74860 0.25000 0.49719 1.00000
  Al1 Al 0.61139 0.75001 0.22225 1.00000
  Al2 Al 0.38861 0.24999 0.77775 1.00000
  Ce1 Ce 0.93876 0.75001 0.87725 1.00000
  Ce2 Ce 0.06124 0.24999 0.12275 1.00000
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