Navigation

HEAS Data Platform · Materials Science Database

Ac2MgTlO6

Alexandria ALEX

Alex-ID: agm004935501 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ac2MgTlO6
Alex-ID
agm004935501
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
298.79
ų
Cell a
5.8787
Å
Cell b
6.0914
Å
Cell c
8.3441
Å
α angle
90.00
°
β angle
89.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2MgTlO6
Ac
4.00 · 20.0%
Mg
2.00 · 10.0%
Tl
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1089
eV/atom
Formation energy
-2.7276
eV/atom
Corrected total energy
-138.4052
eV
Raw total energy
-129.9777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
18.0757
Total magnetisation
2.1118
μB

Additional Information

Prototype ID

ABC2D6_1462_spg128

Decomposition

Ac3Tl5O12 Ac3TlO6 AcO2 MgO

Computed at

2022-07-30 16:19:28.874057

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: agm004935501).

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 agm004935501
data_agm004935501
_cell_length_a     5.87871
_cell_length_b     6.09137
_cell_length_c     8.34405
_cell_angle_alpha  90.00000
_cell_angle_beta   89.88913
_cell_angle_gamma  90.00000
_cell_volume       298.79489
_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 0.01371 0.94508 0.24972 1.00000
  Ac2 Ac 0.51371 0.55492 0.74972 1.00000
  Ac3 Ac 0.98629 0.05492 0.75028 1.00000
  Ac4 Ac 0.48629 0.44508 0.25028 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  O1 O 0.31121 0.70959 0.05502 1.00000
  O2 O 0.81121 0.79041 0.55502 1.00000
  O3 O 0.68879 0.29041 0.94498 1.00000
  O4 O 0.18879 0.20959 0.44498 1.00000
  O5 O 0.29273 0.69205 0.44804 1.00000
  O6 O 0.79273 0.80795 0.94804 1.00000
  O7 O 0.70727 0.30795 0.55196 1.00000
  O8 O 0.20727 0.19205 0.05196 1.00000
  O9 O 0.89894 0.54213 0.26041 1.00000
  O10 O 0.39894 0.95787 0.76041 1.00000
  O11 O 0.10106 0.45787 0.73959 1.00000
  O12 O 0.60106 0.04213 0.23959 1.00000
Get direct link