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NaY(Te2Pb)2

Alexandria ALEX

Alex-ID: agm040765677 · Space group: I4/mmm (#139)

Basic Information

Formula
NaY(Te2Pb)2
Alex-ID
agm040765677
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
268.55
ų
Cell a
7.9371
Å
Cell b
7.9371
Å
Cell c
7.9371
Å
α angle
132.26
°
β angle
132.26
°
γ angle
69.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaY(Te2Pb)2
Na
1.00 · 12.5%
Y
1.00 · 12.5%
Te
4.00 · 50.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.8341
eV/atom
Corrected total energy
-34.4381
eV
Raw total energy
-34.4381
eV

Electronic Structure

Indirect band gap
1.1821
eV
Direct band gap
1.1821
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_12_spg121

Decomposition

NaYTe2 TePb

Computed at

2024-10-28 13:38:39

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: agm040765677).

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 agm040765677
data_agm040765677
_cell_length_a     7.93708
_cell_length_b     7.93708
_cell_length_c     7.93708
_cell_angle_alpha  132.26350
_cell_angle_beta   132.26350
_cell_angle_gamma  69.81318
_cell_volume       268.55198
_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 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  Te3 Te 0.23649 0.23649 0.00000 1.00000
  Te4 Te 0.76351 0.76351 0.00000 1.00000
  Pb1 Pb 0.75000 0.25000 0.50000 1.00000
  Pb2 Pb 0.25000 0.75000 0.50000 1.00000
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