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Na2Mg(PSe3)2

Alexandria ALEX

Alex-ID: agm034408184 · Space group: C2/m (#12)

Basic Information

Formula
Na2Mg(PSe3)2
Alex-ID
agm034408184
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.30
ų
Cell a
7.2827
Å
Cell b
7.2827
Å
Cell c
6.5654
Å
α angle
88.79
°
β angle
88.79
°
γ angle
115.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Mg(PSe3)2
Na
2.00 · 18.2%
Mg
1.00 · 9.1%
P
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6619
eV/atom
Corrected total energy
-43.2769
eV
Raw total energy
-43.2769
eV

Electronic Structure

Indirect band gap
2.1054
eV
Direct band gap
2.1933
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_390_spg2

Decomposition

Na2Mg(PSe3)2

Computed at

2024-10-14 10:07:39.815663

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: agm034408184).

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 agm034408184
data_agm034408184
_cell_length_a     7.28273
_cell_length_b     7.28273
_cell_length_c     6.56535
_cell_angle_alpha  88.78928
_cell_angle_beta   88.78928
_cell_angle_gamma  115.40289
_cell_volume       314.30073
_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 0.67982 0.32018 0.00000 1.00000
  Na2 Na 0.32018 0.67982 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  P1 P 0.86011 0.86011 0.05681 1.00000
  P2 P 0.13989 0.13989 0.94319 1.00000
  Se1 Se 0.28760 0.28760 0.22187 1.00000
  Se2 Se 0.02595 0.31454 0.74464 1.00000
  Se3 Se 0.71240 0.71240 0.77813 1.00000
  Se4 Se 0.68546 0.97405 0.25536 1.00000
  Se5 Se 0.97405 0.68546 0.25536 1.00000
  Se6 Se 0.31454 0.02595 0.74464 1.00000
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