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Cs2Sm(MgSe2)2

Alexandria ALEX

Alex-ID: agm004559631 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Sm(MgSe2)2
Alex-ID
agm004559631
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.99
ų
Cell a
4.3166
Å
Cell b
8.5947
Å
Cell c
8.4733
Å
α angle
106.86
°
β angle
104.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sm(MgSe2)2
Cs
2.00 · 22.2%
Sm
1.00 · 11.1%
Mg
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-1.3160
eV/atom
Corrected total energy
-35.4318
eV
Raw total energy
-35.4318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0533
eV
DOS at Fermi level
4.0216
Total magnetisation
0.6688
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

CsSmSe2 Cs2Mg3Se4 Mg

Computed at

2022-06-19 16:14:20.296436

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: agm004559631).

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 agm004559631
data_agm004559631
_cell_length_a     4.31656
_cell_length_b     8.59468
_cell_length_c     8.47332
_cell_angle_alpha  106.86113
_cell_angle_beta   104.75670
_cell_angle_gamma  90.00000
_cell_volume       289.99070
_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 0.12702 0.53905 0.25404 1.00000
  Cs2 Cs 0.87298 0.46095 0.74596 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.67142 0.97611 0.34284 1.00000
  Mg2 Mg 0.32858 0.02389 0.65716 1.00000
  Se1 Se 0.19986 0.15821 0.39972 1.00000
  Se2 Se 0.80014 0.84179 0.60028 1.00000
  Se3 Se 0.52240 0.77172 0.04480 1.00000
  Se4 Se 0.47760 0.22828 0.95520 1.00000
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