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NaAl(CdTe2)2

Alexandria ALEX

Alex-ID: agm004872525 · Space group: I-42m (#121)

Basic Information

Formula
NaAl(CdTe2)2
Alex-ID
agm004872525
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
284.79
ų
Cell a
6.8204
Å
Cell b
6.8204
Å
Cell c
7.7922
Å
α angle
115.93
°
β angle
115.93
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAl(CdTe2)2
Na
1.00 · 12.5%
Al
1.00 · 12.5%
Cd
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.5560
eV/atom
Corrected total energy
-23.9264
eV
Raw total energy
-23.9264
eV

Electronic Structure

Indirect band gap
1.1252
eV
Direct band gap
1.1252
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_36_spg42

Decomposition

NaAlTe2 CdTe

Computed at

2022-07-17 07:58:13.207426

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: agm004872525).

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 agm004872525
data_agm004872525
_cell_length_a     6.82040
_cell_length_b     6.82040
_cell_length_c     7.79221
_cell_angle_alpha  115.92795
_cell_angle_beta   115.92795
_cell_angle_gamma  90.05258
_cell_volume       284.78999
_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 0.00065 0.00065 0.00130 1.00000
  Al1 Al 0.49983 0.49983 0.99967 1.00000
  Cd1 Cd 0.75002 0.25002 0.50004 1.00000
  Cd2 Cd 0.25002 0.75002 0.50004 1.00000
  Te1 Te 0.60377 0.60377 0.75576 1.00000
  Te2 Te 0.39645 0.84755 0.24400 1.00000
  Te3 Te 0.84755 0.39645 0.24400 1.00000
  Te4 Te 0.15199 0.15199 0.75576 1.00000
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