Navigation

HEAS Data Platform · Materials Science Database

MgTl2ZnSb2

Alexandria ALEX

Alex-ID: agm004739741 · Space group: Ibam (#72)

Basic Information

Formula
MgTl2ZnSb2
Alex-ID
agm004739741
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
345.91
ų
Cell a
6.7266
Å
Cell b
6.7638
Å
Cell c
8.9752
Å
α angle
112.14
°
β angle
112.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTl2ZnSb2
Mg
2.00 · 16.7%
Tl
4.00 · 33.3%
Zn
2.00 · 16.7%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.1333
eV/atom
Corrected total energy
-33.2994
eV
Raw total energy
-33.2994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2148
eV
DOS at Fermi level
2.8416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_333_spg72

Decomposition

MgTlSb TlZnSb

Computed at

2022-07-11 10:02:16.580170

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: agm004739741).

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 agm004739741
data_agm004739741
_cell_length_a     6.72664
_cell_length_b     6.76376
_cell_length_c     8.97517
_cell_angle_alpha  112.13586
_cell_angle_beta   112.00801
_cell_angle_gamma  90.00000
_cell_volume       345.91411
_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 0.00000 0.75000 0.00000 1.00000
  Mg2 Mg 0.00000 0.25000 0.00000 1.00000
  Tl1 Tl 0.41654 0.17118 0.34235 1.00000
  Tl2 Tl 0.58346 0.82882 0.65765 1.00000
  Tl3 Tl 0.07419 0.32882 0.65765 1.00000
  Tl4 Tl 0.92581 0.67118 0.34235 1.00000
  Zn1 Zn 0.50000 0.75000 0.00000 1.00000
  Zn2 Zn 0.50000 0.25000 0.00000 1.00000
  Sb1 Sb 0.83969 0.10662 0.21324 1.00000
  Sb2 Sb 0.37355 0.60662 0.21324 1.00000
  Sb3 Sb 0.62645 0.39338 0.78676 1.00000
  Sb4 Sb 0.16031 0.89338 0.78676 1.00000
Get direct link