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Cs2MgO3

Alexandria ALEX

Alex-ID: agm002300977 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2MgO3
Alex-ID
agm002300977
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
268.78
ų
Cell a
6.5003
Å
Cell b
6.6446
Å
Cell c
6.6446
Å
α angle
110.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MgO3
Cs
4.00 · 33.3%
Mg
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
-1.7111
eV/atom
Corrected total energy
-56.8975
eV
Raw total energy
-52.6838
eV

Electronic Structure

Indirect band gap
2.1179
eV
Direct band gap
2.1861
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1701
μB

Additional Information

Prototype ID

AB2C3_2_spg63

Decomposition

Cs3O4 Cs2O MgO

Computed at

2019-01-12 06:46:38

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: agm002300977).

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 agm002300977
data_agm002300977
_cell_length_a     6.50032
_cell_length_b     6.64457
_cell_length_c     6.64456
_cell_angle_alpha  110.52152
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.77880
_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 0.28695 0.47678 0.79979 1.00000
  Cs2 Cs 0.78695 0.20021 0.52322 1.00000
  Cs3 Cs 0.78695 0.52322 0.20021 1.00000
  Cs4 Cs 0.28695 0.79979 0.47678 1.00000
  Mg1 Mg 0.22078 0.12310 0.12310 1.00000
  Mg2 Mg 0.72078 0.87690 0.87690 1.00000
  O1 O 0.49968 0.11678 0.97285 1.00000
  O2 O 0.99968 0.02715 0.88322 1.00000
  O3 O 0.63809 0.63604 0.63604 1.00000
  O4 O 0.13809 0.36396 0.36396 1.00000
  O5 O 0.99968 0.88322 0.02715 1.00000
  O6 O 0.49968 0.97285 0.11678 1.00000
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