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Na3Y2ThTe6

Alexandria ALEX

Alex-ID: agm004600976 · Space group: C2/m (#12)

Basic Information

Formula
Na3Y2ThTe6
Alex-ID
agm004600976
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.84
ų
Cell a
7.6501
Å
Cell b
7.6501
Å
Cell c
8.0659
Å
α angle
99.10
°
β angle
99.10
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Y2ThTe6
Na
3.00 · 25.0%
Y
2.00 · 16.7%
Th
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-1.2484
eV/atom
Corrected total energy
-58.1359
eV
Raw total energy
-58.1359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5199
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Na2ThTe3 NaYTe2 ThTe

Computed at

2022-06-28 01:14:47.963871

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: agm004600976).

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 agm004600976
data_agm004600976
_cell_length_a     7.65012
_cell_length_b     7.65012
_cell_length_c     8.06594
_cell_angle_alpha  99.10068
_cell_angle_beta   99.10068
_cell_angle_gamma  119.99538
_cell_volume       387.83800
_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 0.16555 0.83445 0.50000 1.00000
  Na2 Na 0.83445 0.16555 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.33316 0.66684 0.00000 1.00000
  Y2 Y 0.66684 0.33316 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.92087 0.58365 0.76274 1.00000
  Te2 Te 0.74167 0.74167 0.23704 1.00000
  Te3 Te 0.07913 0.41635 0.23726 1.00000
  Te4 Te 0.58365 0.92087 0.76274 1.00000
  Te5 Te 0.25833 0.25833 0.76296 1.00000
  Te6 Te 0.41635 0.07913 0.23726 1.00000
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