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MgTlSnSb

Alexandria ALEX

Alex-ID: agm005196607 · Space group: P4mm (#99)

Basic Information

Formula
MgTlSnSb
Alex-ID
agm005196607
Elements
4
Sites
4
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
109.57
ų
Cell a
3.3781
Å
Cell b
3.3782
Å
Cell c
9.6011
Å
α angle
90.07
°
β angle
89.93
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTlSnSb
Mg
1.00 · 25.0%
Tl
1.00 · 25.0%
Sn
1.00 · 25.0%
Sb
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1336
eV/atom
Formation energy
-0.0555
eV/atom
Corrected total energy
-12.3079
eV
Raw total energy
-12.3079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1420
eV
DOS at Fermi level
1.7023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1540_spg25

Decomposition

MgTlSb Sn

Computed at

2022-08-07 14:39:03.977960

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: agm005196607).

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 agm005196607
data_agm005196607
_cell_length_a     3.37814
_cell_length_b     3.37815
_cell_length_c     9.60114
_cell_angle_alpha  90.06992
_cell_angle_beta   89.93039
_cell_angle_gamma  90.02809
_cell_volume       109.56669
_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 0.64461 0.35539 0.47283 1.00000
  Tl1 Tl 0.64678 0.35322 0.96423 1.00000
  Sn1 Sn 0.14765 0.85235 0.69147 1.00000
  Sb1 Sb 0.14590 0.85410 0.26024 1.00000
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