Navigation

HEAS Data Platform · Materials Science Database

MgAlTe3

Alexandria ALEX

Alex-ID: agm003732142 · Space group: Pm (#6)

Basic Information

Formula
MgAlTe3
Alex-ID
agm003732142
Elements
3
Sites
5
Space group
Pm (#6)
Crystal system
monoclinic
Volume
201.13
ų
Cell a
4.3636
Å
Cell b
7.6712
Å
Cell c
7.4126
Å
α angle
125.85
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAlTe3
Mg
1.00 · 20.0%
Al
1.00 · 20.0%
Te
3.00 · 60.0%

Energy & Stability

Energy above hull
0.1514
eV/atom
Formation energy
-0.4287
eV/atom
Corrected total energy
-16.9088
eV
Raw total energy
-16.9088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1324_spg38

Decomposition

Mg(AlTe2)2 Al2Te5 MgTe

Computed at

2022-04-30 14:31:15.512058

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: agm003732142).

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 agm003732142
data_agm003732142
_cell_length_a     4.36360
_cell_length_b     7.67118
_cell_length_c     7.41261
_cell_angle_alpha  125.84668
_cell_angle_beta   90.01138
_cell_angle_gamma  89.99600
_cell_volume       201.13020
_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
  Mg1 Mg 0.01220 0.81897 0.24754 1.00000
  Al1 Al 0.51181 0.46697 0.51458 1.00000
  Te1 Te 0.51217 0.10577 0.48331 1.00000
  Te2 Te 0.01176 0.48996 0.32402 1.00000
  Te3 Te 0.51206 0.61866 0.94055 1.00000
Get direct link