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ThMg3Tl4

Alexandria ALEX

Alex-ID: agm005997605 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ThMg3Tl4
Alex-ID
agm005997605
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
413.40
ų
Cell a
5.1082
Å
Cell b
7.9270
Å
Cell c
10.2093
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMg3Tl4
Mg
6.00 · 37.5%
Tl
8.00 · 50.0%
Th
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.0645
eV/atom
Corrected total energy
-44.3750
eV
Raw total energy
-44.3750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
8.5841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

Mg2Tl Th2MgTl5 Tl

Computed at

2023-09-29 15:19:04.785151

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: agm005997605).

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 agm005997605
data_agm005997605
_cell_length_a     5.10817
_cell_length_b     7.92704
_cell_length_c     10.20931
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.40191
_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 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.50287 0.00000 0.75000 1.00000
  Mg4 Mg 0.49713 0.00000 0.25000 1.00000
  Mg5 Mg 0.50098 0.50000 0.75000 1.00000
  Mg6 Mg 0.49902 0.50000 0.25000 1.00000
  Tl1 Tl 0.50000 0.76738 0.00000 1.00000
  Tl2 Tl 0.50000 0.76738 0.50000 1.00000
  Tl3 Tl 0.50000 0.23262 0.00000 1.00000
  Tl4 Tl 0.50000 0.23262 0.50000 1.00000
  Tl5 Tl 0.00166 0.76751 0.75000 1.00000
  Tl6 Tl 0.99834 0.76751 0.25000 1.00000
  Tl7 Tl 0.99834 0.23249 0.25000 1.00000
  Tl8 Tl 0.00166 0.23249 0.75000 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
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