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CsSrMg6

Alexandria ALEX

Alex-ID: agm005273612 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
CsSrMg6
Alex-ID
agm005273612
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
273.63
ų
Cell a
7.4982
Å
Cell b
7.4982
Å
Cell c
5.4805
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSrMg6
Cs
1.00 · 12.5%
Sr
1.00 · 12.5%
Mg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2253
eV/atom
Formation energy
0.1714
eV/atom
Corrected total energy
-10.7426
eV
Raw total energy
-10.7426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_541_spg38

Decomposition

Sr6Mg23 Sr2Mg17 Cs

Computed at

2023-05-07 07:32:44.069165

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: agm005273612).

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 agm005273612
data_agm005273612
_cell_length_a     7.49819
_cell_length_b     7.49819
_cell_length_c     5.48048
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.37269
_cell_volume       273.62817
_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 0.90585 0.09415 0.00000 1.00000
  Sr1 Sr 0.59178 0.40822 0.50000 1.00000
  Mg1 Mg 0.37865 0.02971 0.00000 1.00000
  Mg2 Mg 0.97029 0.62135 0.00000 1.00000
  Mg3 Mg 0.39998 0.60002 0.00000 1.00000
  Mg4 Mg 0.12473 0.47907 0.50000 1.00000
  Mg5 Mg 0.52093 0.87527 0.50000 1.00000
  Mg6 Mg 0.10780 0.89220 0.50000 1.00000
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