Navigation

HEAS Data Platform · Materials Science Database

NaSr2ErSe4

Alexandria ALEX

Alex-ID: agm004822985 · Space group: P2/m (#10)

Basic Information

Formula
NaSr2ErSe4
Alex-ID
agm004822985
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
224.35
ų
Cell a
4.3000
Å
Cell b
7.4638
Å
Cell c
7.3774
Å
α angle
108.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr2ErSe4
Na
1.00 · 12.5%
Sr
2.00 · 25.0%
Er
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-1.8255
eV/atom
Corrected total energy
-37.8276
eV
Raw total energy
-37.8276
eV

Electronic Structure

Indirect band gap
1.3859
eV
Direct band gap
1.3859
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

NaErSe2 SrSe

Computed at

2023-01-27 03:48:06.059175

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: agm004822985).

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 agm004822985
data_agm004822985
_cell_length_a     4.30000
_cell_length_b     7.46380
_cell_length_c     7.37741
_cell_angle_alpha  108.64098
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.35201
_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 0.00000 1.00000
  Sr1 Sr 0.50000 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.23407 0.22720 1.00000
  Se2 Se 0.50000 0.76593 0.77280 1.00000
  Se3 Se 0.00000 0.23988 0.76503 1.00000
  Se4 Se 0.00000 0.76012 0.23497 1.00000
Get direct link