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Na3Cr2SnSe6

Alexandria ALEX

Alex-ID: agm004635115 · Space group: C2/m (#12)

Basic Information

Formula
Na3Cr2SnSe6
Alex-ID
agm004635115
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.31
ų
Cell a
6.7769
Å
Cell b
6.7769
Å
Cell c
7.2275
Å
α angle
99.15
°
β angle
99.15
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Cr2SnSe6
Na
3.00 · 25.0%
Cr
2.00 · 16.7%
Sn
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.7619
eV/atom
Corrected total energy
-57.2928
eV
Raw total energy
-57.2928
eV

Electronic Structure

Indirect band gap
0.2495
eV
Direct band gap
0.3430
eV
DOS at Fermi level
0.7847
Total magnetisation
4.9956
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaSn4Se5 Na2Cr2SnSe6 NaCrSe2 Na4SnSe4

Computed at

2022-06-27 23:18:16.384863

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: agm004635115).

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 agm004635115
data_agm004635115
_cell_length_a     6.77692
_cell_length_b     6.77692
_cell_length_c     7.22746
_cell_angle_alpha  99.14889
_cell_angle_beta   99.14889
_cell_angle_gamma  120.07127
_cell_volume       272.31136
_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
  Na1 Na 0.15904 0.84096 0.50000 1.00000
  Na2 Na 0.84096 0.15904 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.33250 0.66750 0.00000 1.00000
  Cr2 Cr 0.66750 0.33250 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93106 0.56807 0.79541 1.00000
  Se2 Se 0.70651 0.70651 0.20521 1.00000
  Se3 Se 0.06894 0.43193 0.20459 1.00000
  Se4 Se 0.56807 0.93106 0.79541 1.00000
  Se5 Se 0.29349 0.29349 0.79479 1.00000
  Se6 Se 0.43193 0.06894 0.20459 1.00000
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