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Na3Er(ScSe3)2

Alexandria ALEX

Alex-ID: agm017688889 · Space group: C2/m (#12)

Basic Information

Formula
Na3Er(ScSe3)2
Alex-ID
agm017688889
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.21
ų
Cell a
9.2725
Å
Cell b
9.2725
Å
Cell c
8.3694
Å
α angle
73.50
°
β angle
106.50
°
γ angle
155.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Er(ScSe3)2
Na
3.00 · 25.0%
Er
1.00 · 8.3%
Sc
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.6177
eV/atom
Corrected total energy
-61.5396
eV
Raw total energy
-61.5396
eV

Electronic Structure

Indirect band gap
1.4196
eV
Direct band gap
1.5059
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_406_spg12

Decomposition

NaScSe2 NaErSe2

Computed at

2025-03-12 01:25:32

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: agm017688889).

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 agm017688889
data_agm017688889
_cell_length_a     9.27247
_cell_length_b     9.27247
_cell_length_c     8.36944
_cell_angle_alpha  73.49848
_cell_angle_beta   106.50152
_cell_angle_gamma  155.06918
_cell_volume       290.20783
_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 0.50000 1.00000
  Na2 Na 0.16571 0.83429 0.83250 1.00000
  Na3 Na 0.83429 0.16571 0.16750 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.16854 0.83146 0.33582 1.00000
  Sc2 Sc 0.83146 0.16854 0.66418 1.00000
  Se1 Se 0.66394 0.33606 0.10591 1.00000
  Se2 Se 0.32584 0.67416 0.43589 1.00000
  Se3 Se 0.33606 0.66394 0.89409 1.00000
  Se4 Se 0.99109 0.00891 0.75579 1.00000
  Se5 Se 0.00891 0.99109 0.24421 1.00000
  Se6 Se 0.67416 0.32584 0.56411 1.00000
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