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Na3Er2TeSe6

Alexandria ALEX

Alex-ID: agm004635785 · Space group: C2/m (#12)

Basic Information

Formula
Na3Er2TeSe6
Alex-ID
agm004635785
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.32
ų
Cell a
7.2640
Å
Cell b
7.2640
Å
Cell c
7.3763
Å
α angle
98.99
°
β angle
98.99
°
γ angle
121.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Er2TeSe6
Na
3.00 · 25.0%
Er
2.00 · 16.7%
Te
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-1.1902
eV/atom
Corrected total energy
-51.4506
eV
Raw total energy
-51.4506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
4.9875
Total magnetisation
1.0227
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaTeSe2 NaErSe2

Computed at

2022-06-28 00:37:17.998791

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: agm004635785).

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 agm004635785
data_agm004635785
_cell_length_a     7.26396
_cell_length_b     7.26396
_cell_length_c     7.37631
_cell_angle_alpha  98.99328
_cell_angle_beta   98.99328
_cell_angle_gamma  121.01128
_cell_volume       316.32006
_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 0.15933 0.84067 0.50000 1.00000
  Na2 Na 0.84067 0.15933 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.32943 0.67057 0.00000 1.00000
  Er2 Er 0.67057 0.32943 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.91983 0.57319 0.76390 1.00000
  Se2 Se 0.74073 0.74073 0.21865 1.00000
  Se3 Se 0.08017 0.42681 0.23610 1.00000
  Se4 Se 0.57319 0.91983 0.76390 1.00000
  Se5 Se 0.25927 0.25927 0.78135 1.00000
  Se6 Se 0.42681 0.08017 0.23610 1.00000
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