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Ac(MgTl2)4

Alexandria ALEX

Alex-ID: agm003672376 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac(MgTl2)4
Alex-ID
agm003672376
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
359.82
ų
Cell a
6.3440
Å
Cell b
8.1719
Å
Cell c
8.1719
Å
α angle
81.33
°
β angle
67.16
°
γ angle
67.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(MgTl2)4
Ac
1.00 · 7.7%
Mg
4.00 · 30.8%
Tl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.0853
eV/atom
Corrected total energy
-30.5255
eV
Raw total energy
-30.5255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_67_spg139

Decomposition

Ac(MgTl)6 AcTl3 Tl

Computed at

2022-04-20 22:13:11.780992

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: agm003672376).

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 agm003672376
data_agm003672376
_cell_length_a     6.34403
_cell_length_b     8.17188
_cell_length_c     8.17188
_cell_angle_alpha  81.33426
_cell_angle_beta   67.15982
_cell_angle_gamma  67.15982
_cell_volume       359.82021
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.34670 0.65330 1.00000
  Tl2 Tl 0.00000 0.65330 0.34670 1.00000
  Tl3 Tl 0.34670 0.65330 0.65330 1.00000
  Tl4 Tl 0.65330 0.34670 0.34670 1.00000
  Tl5 Tl 0.50000 0.78457 0.21543 1.00000
  Tl6 Tl 0.50000 0.21543 0.78457 1.00000
  Tl7 Tl 0.28457 0.21543 0.21543 1.00000
  Tl8 Tl 0.71543 0.78457 0.78457 1.00000
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