Navigation

HEAS Data Platform · Materials Science Database

CsMg6Si

Alexandria ALEX

Alex-ID: agm005490795 · Space group: Amm2 (#38)

Basic Information

Formula
CsMg6Si
Alex-ID
agm005490795
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
249.06
ų
Cell a
9.5258
Å
Cell b
9.5258
Å
Cell c
4.4270
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMg6Si
Cs
1.00 · 12.5%
Mg
6.00 · 75.0%
Si
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2483
eV/atom
Formation energy
0.1894
eV/atom
Corrected total energy
-14.3317
eV
Raw total energy
-14.3317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_121_spg38

Decomposition

Mg2Si Cs Mg

Computed at

2023-03-19 01:39:38.699711

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: agm005490795).

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 agm005490795
data_agm005490795
_cell_length_a     9.52579
_cell_length_b     9.52579
_cell_length_c     4.42696
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.68326
_cell_volume       249.06057
_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
  Cs1 Cs 0.27516 0.72484 0.50000 1.00000
  Mg1 Mg 0.70156 0.77624 0.00000 1.00000
  Mg2 Mg 0.22376 0.29844 0.00000 1.00000
  Mg3 Mg 0.65675 0.34325 0.00000 1.00000
  Mg4 Mg 0.82468 0.67129 0.50000 1.00000
  Mg5 Mg 0.32871 0.17532 0.50000 1.00000
  Mg6 Mg 0.89393 0.10607 0.50000 1.00000
  Si1 Si 0.09544 0.90456 0.00000 1.00000
Get direct link