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CeMg6B

Alexandria ALEX

Alex-ID: agm005498017 · Space group: Amm2 (#38)

Basic Information

Formula
CeMg6B
Alex-ID
agm005498017
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
178.20
ų
Cell a
6.4899
Å
Cell b
6.4899
Å
Cell c
4.3454
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMg6B
Ce
1.00 · 12.5%
Mg
6.00 · 75.0%
B
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3138
eV/atom
Formation energy
0.2051
eV/atom
Corrected total energy
-20.5378
eV
Raw total energy
-20.5378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
6.0219
Total magnetisation
0.2070
μB

Additional Information

Prototype ID

ABC6_130_spg38

Decomposition

CeMg3 Mg CeB4

Computed at

2023-03-18 08:44:52.693150

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: agm005498017).

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 agm005498017
data_agm005498017
_cell_length_a     6.48989
_cell_length_b     6.48989
_cell_length_c     4.34541
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.18599
_cell_volume       178.19751
_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 0.12024 0.87976 0.00000 1.00000
  Mg1 Mg 0.57636 0.79406 0.00000 1.00000
  Mg2 Mg 0.20594 0.42364 0.00000 1.00000
  Mg3 Mg 0.69041 0.30959 0.00000 1.00000
  Mg4 Mg 0.85265 0.59386 0.50000 1.00000
  Mg5 Mg 0.40614 0.14735 0.50000 1.00000
  Mg6 Mg 0.88894 0.11106 0.50000 1.00000
  B1 B 0.25932 0.74068 0.50000 1.00000
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