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NaErSe2

Alexandria ALEX

Alex-ID: agm005672274 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NaErSe2
Alex-ID
agm005672274
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
208.08
ų
Cell a
4.0984
Å
Cell b
4.0984
Å
Cell c
14.3040
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaErSe2
Na
2.00 · 25.0%
Er
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-1.6823
eV/atom
Corrected total energy
-39.1849
eV
Raw total energy
-39.1849
eV

Electronic Structure

Indirect band gap
2.0542
eV
Direct band gap
2.6735
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_78_spg194

Decomposition

NaErSe2

Computed at

2023-07-12 07:15:58.113008

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: agm005672274).

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 agm005672274
data_agm005672274
_cell_length_a     4.09843
_cell_length_b     4.09843
_cell_length_c     14.30400
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       208.07688
_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 0.66667 0.33333 0.25000 1.00000
  Na2 Na 0.33333 0.66667 0.75000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33333 0.66667 0.38808 1.00000
  Se2 Se 0.66667 0.33333 0.88808 1.00000
  Se3 Se 0.66667 0.33333 0.61192 1.00000
  Se4 Se 0.33333 0.66667 0.11192 1.00000
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