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Cs2MgCI6

Alexandria ALEX

Alex-ID: agm004477458 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Cs2MgCI6
Alex-ID
agm004477458
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
374.14
ų
Cell a
8.0920
Å
Cell b
8.0920
Å
Cell c
8.0862
Å
α angle
59.98
°
β angle
59.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MgCI6
Cs
2.00 · 20.0%
I
6.00 · 60.0%
Mg
1.00 · 10.0%
C
1.00 · 10.0%

Energy & Stability

Energy above hull
0.5851
eV/atom
Formation energy
-0.3744
eV/atom
Corrected total energy
-25.5756
eV
Raw total energy
-25.5756
eV

Electronic Structure

Indirect band gap
0.1631
eV
Direct band gap
0.4922
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

CsI3 Cs2MgI4 MgI2 C

Computed at

2017-08-21 11:51:49

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: agm004477458).

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 agm004477458
data_agm004477458
_cell_length_a     8.09199
_cell_length_b     8.09199
_cell_length_c     8.08625
_cell_angle_alpha  59.97653
_cell_angle_beta   59.97653
_cell_angle_gamma  90.00000
_cell_volume       374.13968
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  I1 I 0.26075 0.26075 0.47849 1.00000
  I2 I 0.73925 0.73925 0.52151 1.00000
  I3 I 0.26101 0.26101 0.00000 1.00000
  I4 I 0.73899 0.73899 0.00000 1.00000
  I5 I 0.73899 0.26101 0.00000 1.00000
  I6 I 0.26101 0.73899 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
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