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Ac2Mg12Tl7

Alexandria ALEX

Alex-ID: agm005669407 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Ac2Mg12Tl7
Alex-ID
agm005669407
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
553.24
ų
Cell a
4.6016
Å
Cell b
11.7825
Å
Cell c
11.7825
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Mg12Tl7
Ac
2.00 · 9.5%
Mg
12.00 · 57.1%
Tl
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.1376
eV/atom
Corrected total energy
-46.8053
eV
Raw total energy
-46.8053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

AcMg3Tl2 Mg2Tl

Computed at

2023-06-21 08:02:59.302024

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: agm005669407).

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 agm005669407
data_agm005669407
_cell_length_a     4.60159
_cell_length_b     11.78251
_cell_length_c     11.78251
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       553.24043
_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
  Ac1 Ac 0.25926 0.33333 0.66667 1.00000
  Ac2 Ac 0.74074 0.66667 0.33333 1.00000
  Mg1 Mg 0.24939 0.61497 0.04406 1.00000
  Mg2 Mg 0.24939 0.42909 0.38503 1.00000
  Mg3 Mg 0.24939 0.95594 0.57091 1.00000
  Mg4 Mg 0.75061 0.38503 0.95594 1.00000
  Mg5 Mg 0.75061 0.57091 0.61497 1.00000
  Mg6 Mg 0.75061 0.04406 0.42909 1.00000
  Mg7 Mg 0.24495 0.11175 0.26542 1.00000
  Mg8 Mg 0.24495 0.15367 0.88825 1.00000
  Mg9 Mg 0.24495 0.73458 0.84633 1.00000
  Mg10 Mg 0.75505 0.88825 0.73458 1.00000
  Mg11 Mg 0.75505 0.84633 0.11175 1.00000
  Mg12 Mg 0.75505 0.26542 0.15367 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.24852 0.87057 0.28966 1.00000
  Tl3 Tl 0.24852 0.41908 0.12943 1.00000
  Tl4 Tl 0.24852 0.71034 0.58092 1.00000
  Tl5 Tl 0.75148 0.12943 0.71034 1.00000
  Tl6 Tl 0.75148 0.58092 0.87057 1.00000
  Tl7 Tl 0.75148 0.28966 0.41908 1.00000
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