Cs8Mg(Sn2O3)4

Alexandria ALEX

Alex-ID: agm005262156 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs8Mg(Sn2O3)4

Alex-ID

agm005262156

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

871.10

Å³

Cell a

6.2261

Cell b

9.0055

Cell c

15.9339

α angle

96.03

β angle

78.72

γ angle

90.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs8Mg(Sn2O3)4

8.00 · 27.6%

1.00 · 3.4%

8.00 · 27.6%

12.00 · 41.4%

Energy & Stability

Energy above hull

0.1383

eV/atom

Formation energy

-1.6262

eV/atom

Corrected total energy

-147.1265

Raw total energy

-138.6991

Electronic Structure

Indirect band gap

0.9901

Direct band gap

1.1305

DOS at Fermi level

-0.0394

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB8C8D12_4_spg2

Decomposition

Cs2Sn2O3 CsSn MgO

Computed at

2024-10-14 11:39:32

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: agm005262156).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005262156
data_agm005262156
_cell_length_a     6.22606
_cell_length_b     9.00555
_cell_length_c     15.93386
_cell_angle_alpha  96.02832
_cell_angle_beta   78.71550
_cell_angle_gamma  90.03740
_cell_volume       871.09963
_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 0.30361 0.52934 0.37663 1.00000
  Cs2 Cs 0.69639 0.47066 0.62337 1.00000
  Cs3 Cs 0.90912 0.98296 0.16506 1.00000
  Cs4 Cs 0.09088 0.01704 0.83494 1.00000
  Cs5 Cs 0.42769 0.28836 0.13153 1.00000
  Cs6 Cs 0.57231 0.71164 0.86847 1.00000
  Cs7 Cs 0.78600 0.83230 0.41114 1.00000
  Cs8 Cs 0.21400 0.16770 0.58886 1.00000
  Mg1 Mg 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.40967 0.73791 0.16372 1.00000
  Sn2 Sn 0.59033 0.26209 0.83628 1.00000
  Sn3 Sn 0.80412 0.27479 0.37491 1.00000
  Sn4 Sn 0.19588 0.72521 0.62509 1.00000
  Sn5 Sn 0.33268 0.06678 0.31753 1.00000
  Sn6 Sn 0.66732 0.93322 0.68247 1.00000
  Sn7 Sn 0.87928 0.54558 0.22465 1.00000
  Sn8 Sn 0.12072 0.45442 0.77535 1.00000
  O1 O 0.09818 0.21224 0.29018 1.00000
  O2 O 0.40553 0.78743 0.70971 1.00000
  O3 O 0.11407 0.70408 0.24766 1.00000
  O4 O 0.37942 0.29673 0.75220 1.00000
  O5 O 0.90182 0.78776 0.70982 1.00000
  O6 O 0.59447 0.21257 0.29029 1.00000
  O7 O 0.88593 0.29592 0.75234 1.00000
  O8 O 0.62058 0.70327 0.24780 1.00000
  O9 O 0.39716 0.96946 0.18923 1.00000
  O10 O 0.60284 0.03054 0.81077 1.00000
  O11 O 0.81456 0.49931 0.35495 1.00000
  O12 O 0.18544 0.50069 0.64505 1.00000

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