Navigation

HEAS Data Platform · Materials Science Database

Na2CdTe2

Alexandria ALEX

Alex-ID: agm002999345 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Na2CdTe2
Alex-ID
agm002999345
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
305.50
ų
Cell a
8.1891
Å
Cell b
8.1891
Å
Cell c
4.5556
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CdTe2
Na
4.00 · 40.0%
Te
4.00 · 40.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1830
eV/atom
Formation energy
-0.5588
eV/atom
Corrected total energy
-25.2782
eV
Raw total energy
-25.2782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0356
eV
DOS at Fermi level
0.3368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

CdTe Na2Te

Computed at

2017-07-01 11:56:20

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: agm002999345).

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 agm002999345
data_agm002999345
_cell_length_a     8.18908
_cell_length_b     8.18908
_cell_length_c     4.55556
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.50060
_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 0.13624 0.63624 0.50000 1.00000
  Na2 Na 0.63624 0.86376 0.50000 1.00000
  Na3 Na 0.86376 0.36376 0.50000 1.00000
  Na4 Na 0.36376 0.13624 0.50000 1.00000
  Te1 Te 0.32294 0.82294 0.00000 1.00000
  Te2 Te 0.82294 0.67706 0.00000 1.00000
  Te3 Te 0.67706 0.17706 0.00000 1.00000
  Te4 Te 0.17706 0.32294 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
Get direct link