Navigation

HEAS Data Platform · Materials Science Database

Na(MnSe2)2

Alexandria ALEX

Alex-ID: agm014516632 · Space group: P2/m (#10)

Basic Information

Formula
Na(MnSe2)2
Alex-ID
agm014516632
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
165.84
ų
Cell a
6.2536
Å
Cell b
3.6515
Å
Cell c
7.5802
Å
α angle
90.00
°
β angle
106.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(MnSe2)2
Na
1.00 · 14.3%
Mn
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.6067
eV/atom
Corrected total energy
-37.8677
eV
Raw total energy
-37.8677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
3.2325
Total magnetisation
6.7192
μB

Additional Information

Prototype ID

AB2C4_44_spg2

Decomposition

Na3(MnSe2)5 Na(MnSe2)4

Computed at

2025-04-18 15:47:18

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: agm014516632).

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 agm014516632
data_agm014516632
_cell_length_a     6.25359
_cell_length_b     3.65151
_cell_length_c     7.58019
_cell_angle_alpha  90.00000
_cell_angle_beta   106.64554
_cell_angle_gamma  90.00000
_cell_volume       165.84061
_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 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.24010 0.50000 0.69654 1.00000
  Se2 Se 0.75990 0.50000 0.30346 1.00000
  Se3 Se 0.27162 0.00000 0.30755 1.00000
  Se4 Se 0.72838 0.00000 0.69245 1.00000
Get direct link