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Cs2Mg2InBr7

Alexandria ALEX

Alex-ID: agm004591065 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2Mg2InBr7
Alex-ID
agm004591065
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
417.24
ų
Cell a
5.4200
Å
Cell b
5.4200
Å
Cell c
14.7111
Å
α angle
79.39
°
β angle
79.39
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Mg2InBr7
Cs
2.00 · 16.7%
Mg
2.00 · 16.7%
In
1.00 · 8.3%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-1.4232
eV/atom
Corrected total energy
-36.4601
eV
Raw total energy
-36.4600
eV

Electronic Structure

Indirect band gap
3.1383
eV
Direct band gap
3.5454
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

CsMgBr3 InBr

Computed at

2022-06-26 12:06:18.154536

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: agm004591065).

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 agm004591065
data_agm004591065
_cell_length_a     5.42002
_cell_length_b     5.42002
_cell_length_c     14.71108
_cell_angle_alpha  79.38681
_cell_angle_beta   79.38681
_cell_angle_gamma  90.00626
_cell_volume       417.24325
_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 0.81941 0.81941 0.36083 1.00000
  Cs2 Cs 0.18059 0.18059 0.63917 1.00000
  Mg1 Mg 0.59355 0.59355 0.80977 1.00000
  Mg2 Mg 0.40645 0.40645 0.19023 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.31180 0.31180 0.37686 1.00000
  Br3 Br 0.68820 0.68820 0.62314 1.00000
  Br4 Br 0.91058 0.40998 0.18025 1.00000
  Br5 Br 0.40998 0.91058 0.18025 1.00000
  Br6 Br 0.59002 0.08942 0.81975 1.00000
  Br7 Br 0.08942 0.59002 0.81975 1.00000
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