Navigation

HEAS Data Platform · Materials Science Database

Ac6MgTl5

Alexandria ALEX

Alex-ID: agm006111238 · Space group: Immm (#71)

Basic Information

Formula
Ac6MgTl5
Alex-ID
agm006111238
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
423.38
ų
Cell a
5.8463
Å
Cell b
10.1464
Å
Cell c
10.1464
Å
α angle
120.35
°
β angle
106.74
°
γ angle
106.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6MgTl5
Ac
6.00 · 50.0%
Mg
1.00 · 8.3%
Tl
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.3075
eV/atom
Corrected total energy
-41.7661
eV
Raw total energy
-41.7661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6194
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

AcMgTl Ac5Tl4

Computed at

2023-09-01 05:39:10.709224

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: agm006111238).

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 agm006111238
data_agm006111238
_cell_length_a     5.84629
_cell_length_b     10.14643
_cell_length_c     10.14643
_cell_angle_alpha  120.34906
_cell_angle_beta   106.74410
_cell_angle_gamma  106.74411
_cell_volume       423.38495
_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 0.25156 0.08328 0.41983 1.00000
  Ac2 Ac 0.74844 0.58018 0.91672 1.00000
  Ac3 Ac 0.75363 0.25361 0.25361 1.00000
  Ac4 Ac 0.24637 0.74639 0.74639 1.00000
  Ac5 Ac 0.25156 0.41982 0.08328 1.00000
  Ac6 Ac 0.74844 0.91672 0.58017 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.16013 0.83988 1.00000
  Tl2 Tl 0.00000 0.33303 0.66697 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 1.00000 0.66697 0.33303 1.00000
  Tl5 Tl 0.50000 0.83987 0.16012 1.00000
Get direct link