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CsMgBr3

Alexandria ALEX

Alex-ID: agm003705124 · Space group: P2_1/m (#11)

Basic Information

Formula
CsMgBr3
Alex-ID
agm003705124
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
420.00
ų
Cell a
4.3819
Å
Cell b
9.6596
Å
Cell c
10.0913
Å
α angle
90.00
°
β angle
79.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMgBr3
Cs
2.00 · 20.0%
Mg
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-1.5752
eV/atom
Corrected total energy
-30.6913
eV
Raw total energy
-30.6913
eV

Electronic Structure

Indirect band gap
3.8236
eV
Direct band gap
3.8500
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_17_spg63

Decomposition

CsMgBr3

Computed at

2022-04-16 04:41:56.864379

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: agm003705124).

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 agm003705124
data_agm003705124
_cell_length_a     4.38189
_cell_length_b     9.65963
_cell_length_c     10.09134
_cell_angle_alpha  90.00000
_cell_angle_beta   79.50595
_cell_angle_gamma  90.00000
_cell_volume       419.99566
_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 0.19107 0.25000 0.63029 1.00000
  Cs2 Cs 0.80893 0.75000 0.36971 1.00000
  Mg1 Mg 0.39223 0.25000 0.16260 1.00000
  Mg2 Mg 0.60777 0.75000 0.83740 1.00000
  Br1 Br 0.33231 0.04291 0.31201 1.00000
  Br2 Br 0.66769 0.95709 0.68799 1.00000
  Br3 Br 0.66769 0.54291 0.68799 1.00000
  Br4 Br 0.33231 0.45709 0.31201 1.00000
  Br5 Br 0.95269 0.25000 0.01990 1.00000
  Br6 Br 0.04731 0.75000 0.98010 1.00000
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