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CsLaMg6

Alexandria ALEX

Alex-ID: agm005221005 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
CsLaMg6
Alex-ID
agm005221005
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
249.08
ų
Cell a
7.0872
Å
Cell b
7.0872
Å
Cell c
5.3950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLaMg6
Cs
1.00 · 12.5%
La
1.00 · 12.5%
Mg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2564
eV/atom
Formation energy
0.1728
eV/atom
Corrected total energy
-13.9690
eV
Raw total energy
-13.9690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
7.3808
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

La2Mg17 LaMg3 Cs

Computed at

2023-05-07 07:19:31.581050

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: agm005221005).

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 agm005221005
data_agm005221005
_cell_length_a     7.08723
_cell_length_b     7.08723
_cell_length_c     5.39500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.19428
_cell_volume       249.08225
_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 0.61771 0.38229 0.50000 1.00000
  La1 La 0.89510 0.10490 0.00000 1.00000
  Mg1 Mg 0.35217 0.03632 0.00000 1.00000
  Mg2 Mg 0.96368 0.64783 0.00000 1.00000
  Mg3 Mg 0.40045 0.59955 0.00000 1.00000
  Mg4 Mg 0.13822 0.43777 0.50000 1.00000
  Mg5 Mg 0.56223 0.86178 0.50000 1.00000
  Mg6 Mg 0.07040 0.92960 0.50000 1.00000
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