Navigation

HEAS Data Platform · Materials Science Database

Ba2Ac2Tl7

Alexandria ALEX

Alex-ID: agm003324949 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ba2Ac2Tl7
Alex-ID
agm003324949
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
468.73
ų
Cell a
8.5814
Å
Cell b
6.3896
Å
Cell c
8.5814
Å
α angle
90.00
°
β angle
95.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ac2Tl7
Ba
2.00 · 18.2%
Ac
2.00 · 18.2%
Tl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.3476
eV/atom
Formation energy
-0.0347
eV/atom
Corrected total energy
-29.0085
eV
Raw total energy
-29.0085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_435_spg65

Decomposition

BaTl2 Ac3Tl5 BaTl

Computed at

2022-01-24 02:09:43.481533

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: agm003324949).

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 agm003324949
data_agm003324949
_cell_length_a     8.58142
_cell_length_b     6.38962
_cell_length_c     8.58142
_cell_angle_alpha  90.00280
_cell_angle_beta   95.02479
_cell_angle_gamma  89.99720
_cell_volume       468.72763
_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
  Ba1 Ba 0.80328 0.50000 0.80328 1.00000
  Ba2 Ba 0.19672 0.50000 0.19672 1.00000
  Ac1 Ac 0.73145 0.99998 0.26855 1.00000
  Ac2 Ac 0.26855 0.00002 0.73145 1.00000
  Tl1 Tl 0.99978 0.25773 0.50034 1.00000
  Tl2 Tl 0.50034 0.74227 0.99978 1.00000
  Tl3 Tl 0.00022 0.74227 0.49966 1.00000
  Tl4 Tl 0.49966 0.25773 0.00022 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  Tl6 Tl 0.50023 0.73493 0.49977 1.00000
  Tl7 Tl 0.49977 0.26507 0.50023 1.00000
Get direct link