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NaY4Tl3Se8

Alexandria ALEX

Alex-ID: agm045110812 · Space group: R-3m (#166)

Basic Information

Formula
NaY4Tl3Se8
Alex-ID
agm045110812
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
462.74
ų
Cell a
9.0313
Å
Cell b
9.0313
Å
Cell c
9.0313
Å
α angle
55.20
°
β angle
55.20
°
γ angle
55.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaY4Tl3Se8
Na
1.00 · 6.3%
Y
4.00 · 25.0%
Tl
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-1.4615
eV/atom
Corrected total energy
-85.5794
eV
Raw total energy
-85.5794
eV

Electronic Structure

Indirect band gap
1.1763
eV
Direct band gap
1.3534
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

YTlSe2 NaYSe2

Computed at

2025-02-27 12:00:04

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: agm045110812).

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 agm045110812
data_agm045110812
_cell_length_a     9.03130
_cell_length_b     9.03130
_cell_length_c     9.03130
_cell_angle_alpha  55.19927
_cell_angle_beta   55.19927
_cell_angle_gamma  55.19927
_cell_volume       462.74491
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.76197 0.26631 0.76197 1.00000
  Se2 Se 0.76197 0.76197 0.26631 1.00000
  Se3 Se 0.73552 0.73552 0.73552 1.00000
  Se4 Se 0.26631 0.76197 0.76197 1.00000
  Se5 Se 0.73369 0.23803 0.23803 1.00000
  Se6 Se 0.26448 0.26448 0.26448 1.00000
  Se7 Se 0.23803 0.23803 0.73369 1.00000
  Se8 Se 0.23803 0.73369 0.23803 1.00000
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