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Ac5MgTl6

Alexandria ALEX

Alex-ID: agm006111235 · Space group: Immm (#71)

Basic Information

Formula
Ac5MgTl6
Alex-ID
agm006111235
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
406.14
ų
Cell a
5.6939
Å
Cell b
10.0279
Å
Cell c
10.0279
Å
α angle
120.29
°
β angle
106.49
°
γ angle
106.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5MgTl6
Ac
5.00 · 41.7%
Mg
1.00 · 8.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.3073
eV/atom
Corrected total energy
-40.0216
eV
Raw total energy
-40.0216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1575
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

AcMgTl Ac3Tl5 AcTl

Computed at

2023-09-01 07:57:02.337534

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: agm006111235).

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 agm006111235
data_agm006111235
_cell_length_a     5.69387
_cell_length_b     10.02786
_cell_length_c     10.02785
_cell_angle_alpha  120.28631
_cell_angle_beta   106.49361
_cell_angle_gamma  106.49360
_cell_volume       406.13766
_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 0.50000 0.15904 0.84096 1.00000
  Ac2 Ac 1.00000 0.32903 0.67097 1.00000
  Ac3 Ac 0.50000 0.50000 0.50000 1.00000
  Ac4 Ac 0.00000 0.67097 0.32903 1.00000
  Ac5 Ac 0.50000 0.84096 0.15904 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.24047 0.08304 0.39894 1.00000
  Tl2 Tl 0.75953 0.60106 0.91696 1.00000
  Tl3 Tl 0.74274 0.24189 0.24189 1.00000
  Tl4 Tl 0.25726 0.75811 0.75811 1.00000
  Tl5 Tl 0.24047 0.39894 0.08304 1.00000
  Tl6 Tl 0.75953 0.91696 0.60106 1.00000
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