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Ac2Mg6Tl

Alexandria ALEX

Alex-ID: agm005753497 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Mg6Tl
Alex-ID
agm005753497
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.25
ų
Cell a
6.8731
Å
Cell b
6.3925
Å
Cell c
7.0149
Å
α angle
84.58
°
β angle
90.00
°
γ angle
122.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Mg6Tl
Ac
2.00 · 22.2%
Mg
6.00 · 66.7%
Tl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-0.0906
eV/atom
Corrected total energy
-20.9661
eV
Raw total energy
-20.9661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2603_spg12

Decomposition

AcMgTl Ac2Mg17 AcMg2

Computed at

2023-07-08 16:09:16.740012

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: agm005753497).

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 agm005753497
data_agm005753497
_cell_length_a     6.87310
_cell_length_b     6.39250
_cell_length_c     7.01491
_cell_angle_alpha  84.57927
_cell_angle_beta   90.00000
_cell_angle_gamma  122.51981
_cell_volume       258.24781
_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 0.66232 0.32465 0.12543 1.00000
  Ac2 Ac 0.33768 0.67535 0.87457 1.00000
  Mg1 Mg 0.83367 0.21957 0.64483 1.00000
  Mg2 Mg 0.85723 0.71445 0.67529 1.00000
  Mg3 Mg 0.38591 0.21957 0.64483 1.00000
  Mg4 Mg 0.16633 0.78043 0.35517 1.00000
  Mg5 Mg 0.14277 0.28555 0.32471 1.00000
  Mg6 Mg 0.61409 0.78043 0.35517 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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