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Mn6Cd8Si

Alexandria ALEX

Alex-ID: agm013197486 · Space group: R-3 (#148)

Basic Information

Formula
Mn6Cd8Si
Alex-ID
agm013197486
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
294.43
ų
Cell a
7.2450
Å
Cell b
7.2450
Å
Cell c
7.2450
Å
α angle
64.32
°
β angle
64.32
°
γ angle
64.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6Cd8Si
Mn
6.00 · 40.0%
Cd
8.00 · 53.3%
Si
1.00 · 6.7%

Energy & Stability

Energy above hull
0.3351
eV/atom
Formation energy
0.2516
eV/atom
Corrected total energy
-64.0544
eV
Raw total energy
-64.0544
eV

Electronic Structure

Indirect band gap
0.0037
eV
Direct band gap
0.0609
eV
DOS at Fermi level
11.8813
Total magnetisation
21.4479
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Mn3Si Mn Cd

Computed at

2024-06-01 17:07:38.096412

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: agm013197486).

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 agm013197486
data_agm013197486
_cell_length_a     7.24495
_cell_length_b     7.24495
_cell_length_c     7.24495
_cell_angle_alpha  64.32209
_cell_angle_beta   64.32209
_cell_angle_gamma  64.32209
_cell_volume       294.42821
_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
  Mn1 Mn 0.25892 0.65458 0.95298 1.00000
  Mn2 Mn 0.34542 0.04702 0.74108 1.00000
  Mn3 Mn 0.04702 0.74108 0.34542 1.00000
  Mn4 Mn 0.95298 0.25892 0.65458 1.00000
  Mn5 Mn 0.65458 0.95298 0.25892 1.00000
  Mn6 Mn 0.74108 0.34542 0.04702 1.00000
  Cd1 Cd 0.11071 0.48645 0.76590 1.00000
  Cd2 Cd 0.51355 0.23410 0.88929 1.00000
  Cd3 Cd 0.23410 0.88929 0.51355 1.00000
  Cd4 Cd 0.33310 0.33310 0.33310 1.00000
  Cd5 Cd 0.66690 0.66690 0.66690 1.00000
  Cd6 Cd 0.76590 0.11071 0.48645 1.00000
  Cd7 Cd 0.48645 0.76590 0.11071 1.00000
  Cd8 Cd 0.88929 0.51355 0.23410 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
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