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Li4CdTe2

Alexandria ALEX

Alex-ID: agm096603392 · Space group: Pm (#6)

Basic Information

Formula
Li4CdTe2
Alex-ID
agm096603392
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
174.02
ų
Cell a
4.5825
Å
Cell b
5.7227
Å
Cell c
7.2229
Å
α angle
66.74
°
β angle
90.01
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CdTe2
Li
4.00 · 57.1%
Cd
1.00 · 14.3%
Te
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1686
eV/atom
Formation energy
-0.7181
eV/atom
Corrected total energy
-19.8888
eV
Raw total energy
-19.8887
eV

Electronic Structure

Indirect band gap
1.1989
eV
Direct band gap
1.5450
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_285_spg6

Decomposition

Li2Te Cd

Computed at

2025-04-10 21:26:54

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: agm096603392).

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 agm096603392
data_agm096603392
_cell_length_a     4.58251
_cell_length_b     5.72267
_cell_length_c     7.22291
_cell_angle_alpha  66.74353
_cell_angle_beta   90.00781
_cell_angle_gamma  90.01585
_cell_volume       174.02458
_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
  Li1 Li 0.57111 0.19401 0.13532 1.00000
  Li2 Li 0.07148 0.02088 0.79905 1.00000
  Li3 Li 0.07147 0.35387 0.33513 1.00000
  Li4 Li 0.57145 0.59019 0.65744 1.00000
  Cd1 Cd 0.57178 0.74002 0.11009 1.00000
  Te1 Te 0.07131 0.45257 0.92610 1.00000
  Te2 Te 0.57140 0.14847 0.53687 1.00000
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