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Ce2Mn(AlSi2)2

Alexandria ALEX

Alex-ID: agm004567404 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2Mn(AlSi2)2
Alex-ID
agm004567404
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
154.60
ų
Cell a
6.0273
Å
Cell b
6.0273
Å
Cell c
6.0273
Å
α angle
89.83
°
β angle
120.10
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Mn(AlSi2)2
Ce
2.00 · 22.2%
Mn
1.00 · 11.1%
Al
2.00 · 22.2%
Si
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.5007
eV/atom
Corrected total energy
-54.7264
eV
Raw total energy
-54.7264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
9.2121
Total magnetisation
-0.0120
μB

Additional Information

Prototype ID

AB2C2D4_3_spg139

Decomposition

MnAlSi Ce2AlSi3

Computed at

2022-06-19 09:49:34.416142

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: agm004567404).

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 agm004567404
data_agm004567404
_cell_length_a     6.02725
_cell_length_b     6.02725
_cell_length_c     6.02725
_cell_angle_alpha  89.83105
_cell_angle_beta   120.09759
_cell_angle_gamma  120.09759
_cell_volume       154.59682
_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 0.50000 0.75000 0.25000 1.00000
  Ce2 Ce 0.50000 0.25000 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 1.00000 0.71483 0.71483 1.00000
  Al2 Al 0.00000 0.28517 0.28517 1.00000
  Si1 Si 0.00000 0.72255 0.27745 1.00000
  Si2 Si 0.44510 0.72255 0.72255 1.00000
  Si3 Si 0.00000 0.27745 0.72255 1.00000
  Si4 Si 0.55490 0.27745 0.27745 1.00000
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