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Cs2MgSbCl6

Alexandria ALEX

Alex-ID: agm004933249 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2MgSbCl6
Alex-ID
agm004933249
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
328.99
ų
Cell a
7.4718
Å
Cell b
7.4718
Å
Cell c
7.9237
Å
α angle
61.79
°
β angle
61.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MgSbCl6
Cs
2.00 · 20.0%
Mg
1.00 · 10.0%
Sb
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
-1.8602
eV/atom
Corrected total energy
-33.5548
eV
Raw total energy
-33.5548
eV

Electronic Structure

Indirect band gap
0.5147
eV
Direct band gap
0.9123
eV
DOS at Fermi level
-0.0977
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

Cs3Sb2Cl9 CsMgCl3 Sb

Computed at

2022-07-26 23:05:29.619451

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: agm004933249).

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 agm004933249
data_agm004933249
_cell_length_a     7.47179
_cell_length_b     7.47179
_cell_length_c     7.92374
_cell_angle_alpha  61.78830
_cell_angle_beta   61.78847
_cell_angle_gamma  89.99583
_cell_volume       328.98505
_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 0.75004 0.25006 0.49990 1.00000
  Cs2 Cs 0.24997 0.74994 0.50009 1.00000
  Mg1 Mg 1.00000 1.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.20458 0.20458 0.59123 1.00000
  Cl2 Cl 0.75178 0.75150 0.00091 1.00000
  Cl3 Cl 0.24803 0.75224 0.00001 1.00000
  Cl4 Cl 0.75197 0.24776 0.99999 1.00000
  Cl5 Cl 0.24822 0.24850 0.99909 1.00000
  Cl6 Cl 0.79542 0.79542 0.40877 1.00000
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