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Th2Mg3Tl

Alexandria ALEX

Alex-ID: agm003428151 · Space group: Fmmm (#69)

Basic Information

Formula
Th2Mg3Tl
Alex-ID
agm003428151
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
321.00
ų
Cell a
6.2303
Å
Cell b
6.2303
Å
Cell c
10.3846
Å
α angle
114.68
°
β angle
114.68
°
γ angle
66.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Mg3Tl
Th
4.00 · 33.3%
Mg
6.00 · 50.0%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-0.0418
eV/atom
Corrected total energy
-44.4914
eV
Raw total energy
-44.4913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
10.8516
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_862_spg69

Decomposition

ThMgTl Th Mg

Computed at

2022-02-13 13:39:53.735374

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: agm003428151).

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 agm003428151
data_agm003428151
_cell_length_a     6.23029
_cell_length_b     6.23029
_cell_length_c     10.38462
_cell_angle_alpha  114.68477
_cell_angle_beta   114.68477
_cell_angle_gamma  66.90906
_cell_volume       321.00364
_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
  Th1 Th 0.75000 0.25000 0.50000 1.00000
  Th2 Th 0.75038 0.24962 0.00000 1.00000
  Th3 Th 0.25000 0.75000 0.50000 1.00000
  Th4 Th 0.24962 0.75038 0.00000 1.00000
  Mg1 Mg 0.83257 0.83257 0.16602 1.00000
  Mg2 Mg 0.66656 0.66656 0.83398 1.00000
  Mg3 Mg 0.16743 0.16743 0.83398 1.00000
  Mg4 Mg 0.33344 0.33344 0.16602 1.00000
  Mg5 Mg 0.16599 0.16599 0.33198 1.00000
  Mg6 Mg 0.83401 0.83401 0.66802 1.00000
  Tl1 Tl 0.66646 0.66646 0.33291 1.00000
  Tl2 Tl 0.33354 0.33354 0.66709 1.00000
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