Navigation

HEAS Data Platform · Materials Science Database

NaY2MgSe4

Alexandria ALEX

Alex-ID: agm004855005 · Space group: P2/m (#10)

Basic Information

Formula
NaY2MgSe4
Alex-ID
agm004855005
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
191.64
ų
Cell a
4.0303
Å
Cell b
7.1464
Å
Cell c
7.0191
Å
α angle
71.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaY2MgSe4
Na
1.00 · 12.5%
Y
2.00 · 25.0%
Mg
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-1.5593
eV/atom
Corrected total energy
-42.2766
eV
Raw total energy
-42.2766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0332
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Y5Se6 NaYSe2 Mg MgSe

Computed at

2023-01-26 15:06:28.435127

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: agm004855005).

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 agm004855005
data_agm004855005
_cell_length_a     4.03026
_cell_length_b     7.14641
_cell_length_c     7.01913
_cell_angle_alpha  71.43361
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00003
_cell_volume       191.64264
_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 0.50000 1.00000 1.00000
  Y1 Y 0.00000 0.00000 1.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.75036 0.74016 1.00000
  Se2 Se 1.00000 0.24964 0.25983 1.00000
  Se3 Se 0.50000 0.74108 0.26062 1.00000
  Se4 Se 0.50000 0.25892 0.73938 1.00000
Get direct link