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CeY2(MnSi)6

Alexandria ALEX

Alex-ID: agm020439657 · Space group: I4/mmm (#139)

Basic Information

Formula
CeY2(MnSi)6
Alex-ID
agm020439657
Elements
4
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
237.12
ų
Cell a
15.7785
Å
Cell b
15.7785
Å
Cell c
15.7785
Å
α angle
165.78
°
β angle
165.78
°
γ angle
20.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY2(MnSi)6
Ce
1.00 · 6.7%
Y
2.00 · 13.3%
Mn
6.00 · 40.0%
Si
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6140
eV/atom
Corrected total energy
-115.6262
eV
Raw total energy
-115.6262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
9.5061
Total magnetisation
-3.3138
μB

Additional Information

Prototype ID

AB2C6D6_22_spg139

Decomposition

CeY2(MnSi)6

Computed at

2024-11-28 00:42:09.859665

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: agm020439657).

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 agm020439657
data_agm020439657
_cell_length_a     15.77850
_cell_length_b     15.77850
_cell_length_c     15.77850
_cell_angle_alpha  165.77655
_cell_angle_beta   165.77655
_cell_angle_gamma  20.16733
_cell_volume       237.12053
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33284 0.33284 0.00000 1.00000
  Y2 Y 0.66716 0.66716 0.00000 1.00000
  Mn1 Mn 0.91634 0.41634 0.50000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Mn3 Mn 0.58366 0.08366 0.50000 1.00000
  Mn4 Mn 0.41634 0.91634 0.50000 1.00000
  Mn5 Mn 0.75000 0.25000 0.50000 1.00000
  Mn6 Mn 0.08366 0.58366 0.50000 1.00000
  Si1 Si 0.45918 0.45918 0.00000 1.00000
  Si2 Si 0.79325 0.79325 0.00000 1.00000
  Si3 Si 0.12710 0.12710 0.00000 1.00000
  Si4 Si 0.87290 0.87290 0.00000 1.00000
  Si5 Si 0.20675 0.20675 0.00000 1.00000
  Si6 Si 0.54082 0.54082 0.00000 1.00000
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