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Na2MgSnSe4

Alexandria ALEX

Alex-ID: agm050769376 · Space group: Pc (#7)

Basic Information

Formula
Na2MgSnSe4
Alex-ID
agm050769376
Elements
4
Sites
16
Space group
Pc (#7)
Crystal system
monoclinic
Volume
498.66
ų
Cell a
7.0860
Å
Cell b
7.4179
Å
Cell c
11.8323
Å
α angle
90.00
°
β angle
126.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MgSnSe4
Na
4.00 · 25.0%
Mg
2.00 · 12.5%
Sn
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.9014
eV/atom
Corrected total energy
-58.8178
eV
Raw total energy
-58.8178
eV

Electronic Structure

Indirect band gap
1.7850
eV
Direct band gap
1.7850
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_48_spg20

Decomposition

Na2SnSe3 MgSe

Computed at

2025-02-05 15:16:50

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: agm050769376).

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 agm050769376
data_agm050769376
_cell_length_a     7.08599
_cell_length_b     7.41788
_cell_length_c     11.83235
_cell_angle_alpha  90.00000
_cell_angle_beta   126.69952
_cell_angle_gamma  90.00000
_cell_volume       498.66248
_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 0.28713 0.82473 0.68613 1.00000
  Na2 Na 0.02453 0.33676 0.42430 1.00000
  Na3 Na 0.28713 0.17527 0.18613 1.00000
  Na4 Na 0.02453 0.66324 0.92430 1.00000
  Mg1 Mg 0.78926 0.81468 0.17705 1.00000
  Mg2 Mg 0.78926 0.18532 0.67705 1.00000
  Sn1 Sn 0.54604 0.68227 0.43057 1.00000
  Sn2 Sn 0.54604 0.31773 0.93057 1.00000
  Se1 Se 0.66427 0.15211 0.15478 1.00000
  Se2 Se 0.89094 0.29195 0.91502 1.00000
  Se3 Se 0.17896 0.19453 0.70081 1.00000
  Se4 Se 0.46181 0.64941 0.94854 1.00000
  Se5 Se 0.46181 0.35059 0.44854 1.00000
  Se6 Se 0.89094 0.70805 0.41502 1.00000
  Se7 Se 0.17896 0.80547 0.20081 1.00000
  Se8 Se 0.66427 0.84789 0.65478 1.00000
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