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Ac5CeMg6

Alexandria ALEX

Alex-ID: agm065671972 · Space group: Immm (#71)

Basic Information

Formula
Ac5CeMg6
Alex-ID
agm065671972
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
405.30
ų
Cell a
9.9815
Å
Cell b
9.9815
Å
Cell c
9.9815
Å
α angle
146.46
°
β angle
131.89
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5CeMg6
Ac
5.00 · 41.7%
Ce
1.00 · 8.3%
Mg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.0459
eV/atom
Corrected total energy
-36.5945
eV
Raw total energy
-36.5945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
17.0020
Total magnetisation
1.3037
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ac Ce AcMg2

Computed at

2025-01-22 20:18:42

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: agm065671972).

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 agm065671972
data_agm065671972
_cell_length_a     9.98150
_cell_length_b     9.98150
_cell_length_c     9.98150
_cell_angle_alpha  146.46416
_cell_angle_beta   131.88517
_cell_angle_gamma  59.92188
_cell_volume       405.30078
_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
  Ac1 Ac 0.83114 0.83114 0.00000 1.00000
  Ac2 Ac 0.66491 0.16491 0.50000 1.00000
  Ac3 Ac 0.50000 0.50000 0.00000 1.00000
  Ac4 Ac 0.33509 0.83509 0.50000 1.00000
  Ac5 Ac 0.16886 0.16886 0.00000 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.40510 0.66292 0.74218 1.00000
  Mg2 Mg 0.92074 0.66292 0.25782 1.00000
  Mg3 Mg 0.23559 0.00000 0.23559 1.00000
  Mg4 Mg 0.76441 0.00000 0.76441 1.00000
  Mg5 Mg 0.07926 0.33708 0.74218 1.00000
  Mg6 Mg 0.59490 0.33708 0.25782 1.00000
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