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Cs2Ac(MgSe2)2

Alexandria ALEX

Alex-ID: agm004559633 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Ac(MgSe2)2
Alex-ID
agm004559633
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.90
ų
Cell a
4.4195
Å
Cell b
8.8098
Å
Cell c
8.8516
Å
α angle
109.20
°
β angle
104.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ac(MgSe2)2
Cs
2.00 · 22.2%
Ac
1.00 · 11.1%
Mg
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-1.3362
eV/atom
Corrected total energy
-34.9984
eV
Raw total energy
-34.9984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0803
eV
DOS at Fermi level
3.7757
Total magnetisation
0.3103
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

CsAcSe2 Cs2Mg3Se4 Mg

Computed at

2022-06-19 16:20:12.212699

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: agm004559633).

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 agm004559633
data_agm004559633
_cell_length_a     4.41952
_cell_length_b     8.80979
_cell_length_c     8.85164
_cell_angle_alpha  109.19799
_cell_angle_beta   104.45647
_cell_angle_gamma  90.00000
_cell_volume       313.89545
_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 0.12654 0.54240 0.25307 1.00000
  Cs2 Cs 0.87346 0.45760 0.74693 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.67504 0.97638 0.35008 1.00000
  Mg2 Mg 0.32496 0.02362 0.64992 1.00000
  Se1 Se 0.20288 0.15331 0.40576 1.00000
  Se2 Se 0.79712 0.84669 0.59424 1.00000
  Se3 Se 0.52889 0.76477 0.05778 1.00000
  Se4 Se 0.47111 0.23523 0.94222 1.00000
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