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CsK2(NdSe2)3

Alexandria ALEX

Alex-ID: agm033658924 · Space group: C2/m (#12)

Basic Information

Formula
CsK2(NdSe2)3
Alex-ID
agm033658924
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.33
ų
Cell a
10.4241
Å
Cell b
10.4241
Å
Cell c
9.4536
Å
α angle
71.06
°
β angle
108.94
°
γ angle
155.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2(NdSe2)3
Cs
1.00 · 8.3%
K
2.00 · 16.7%
Nd
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-1.7279
eV/atom
Corrected total energy
-59.0569
eV
Raw total energy
-59.0569
eV

Electronic Structure

Indirect band gap
1.8678
eV
Direct band gap
2.0058
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CsNdSe2 KNdSe2

Computed at

2025-03-01 06:07:42

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: agm033658924).

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 agm033658924
data_agm033658924
_cell_length_a     10.42413
_cell_length_b     10.42413
_cell_length_c     9.45358
_cell_angle_alpha  71.06036
_cell_angle_beta   108.93964
_cell_angle_gamma  155.79244
_cell_volume       397.33253
_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 0.50000 0.50000 0.50000 1.00000
  K1 K 0.16767 0.83233 0.83411 1.00000
  K2 K 0.83233 0.16767 0.16589 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.16756 0.83244 0.33002 1.00000
  Nd3 Nd 0.83244 0.16756 0.66998 1.00000
  Se1 Se 0.67836 0.32164 0.55690 1.00000
  Se2 Se 0.34244 0.65756 0.89520 1.00000
  Se3 Se 0.32164 0.67836 0.44310 1.00000
  Se4 Se 0.01127 0.98873 0.21899 1.00000
  Se5 Se 0.98873 0.01127 0.78101 1.00000
  Se6 Se 0.65756 0.34244 0.10480 1.00000
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