Navigation

HEAS Data Platform · Materials Science Database

AlTeCl

Alexandria ALEX

Alex-ID: agm002196804 · Space group: P2_1/c (#14)

Basic Information

Formula
AlTeCl
Alex-ID
agm002196804
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
420.27
ų
Cell a
7.2381
Å
Cell b
7.9757
Å
Cell c
8.1098
Å
α angle
116.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTeCl
Te
4.00 · 33.3%
Al
4.00 · 33.3%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.1256
eV/atom
Corrected total energy
-46.0718
eV
Raw total energy
-46.0718
eV

Electronic Structure

Indirect band gap
3.0030
eV
Direct band gap
3.0030
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_300_spg14

Decomposition

AlTeCl

Computed at

2018-07-16 16:51:56

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: agm002196804).

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 agm002196804
data_agm002196804
_cell_length_a     7.23813
_cell_length_b     7.97573
_cell_length_c     8.10975
_cell_angle_alpha  116.14596
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       420.26509
_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
  Te1 Te 0.34304 0.08149 0.83619 1.00000
  Te2 Te 0.84304 0.41851 0.16381 1.00000
  Te3 Te 0.65696 0.91851 0.16381 1.00000
  Te4 Te 0.15696 0.58149 0.83619 1.00000
  Al1 Al 0.19401 0.41058 0.05646 1.00000
  Al2 Al 0.69401 0.08942 0.94354 1.00000
  Al3 Al 0.80599 0.58942 0.94354 1.00000
  Al4 Al 0.30599 0.91058 0.05646 1.00000
  Cl1 Cl 0.35095 0.57361 0.29739 1.00000
  Cl2 Cl 0.85095 0.92639 0.70261 1.00000
  Cl3 Cl 0.64905 0.42639 0.70261 1.00000
  Cl4 Cl 0.14905 0.07361 0.29739 1.00000
Get direct link