Navigation

HEAS Data Platform · Materials Science Database

CsMg6C

Alexandria ALEX

Alex-ID: agm005488427 · Space group: Amm2 (#38)

Basic Information

Formula
CsMg6C
Alex-ID
agm005488427
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
206.55
ų
Cell a
8.4412
Å
Cell b
8.4412
Å
Cell c
3.3800
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMg6C
Cs
1.00 · 12.5%
Mg
6.00 · 75.0%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3887
eV/atom
Formation energy
0.3802
eV/atom
Corrected total energy
-16.6064
eV
Raw total energy
-16.6064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.2824
Total magnetisation
0.1570
μB

Additional Information

Prototype ID

ABC6_203_spg38

Decomposition

Cs Mg CsC8

Computed at

2023-03-18 16:36:52.848474

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: agm005488427).

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 agm005488427
data_agm005488427
_cell_length_a     8.44118
_cell_length_b     8.44118
_cell_length_c     3.38002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.95074
_cell_volume       206.54542
_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 0.16207 0.83793 0.00000 1.00000
  Mg1 Mg 0.54510 0.79528 0.00000 1.00000
  Mg2 Mg 0.20472 0.45490 0.00000 1.00000
  Mg3 Mg 0.70930 0.29070 0.00000 1.00000
  Mg4 Mg 0.70149 0.63306 0.50000 1.00000
  Mg5 Mg 0.36694 0.29851 0.50000 1.00000
  Mg6 Mg 0.90463 0.09537 0.50000 1.00000
  C1 C 0.40575 0.59425 0.50000 1.00000
Get direct link