Navigation

HEAS Data Platform · Materials Science Database

Ba2TlCuHgO6

Alexandria ALEX

Alex-ID: agm005286699 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Ba2TlCuHgO6
Alex-ID
agm005286699
Elements
5
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
185.05
ų
Cell a
3.8786
Å
Cell b
4.1586
Å
Cell c
11.8198
Å
α angle
79.87
°
β angle
80.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TlCuHgO6
Ba
2.00 · 18.2%
Tl
1.00 · 9.1%
Cu
1.00 · 9.1%
Hg
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1622
eV/atom
Formation energy
-1.6006
eV/atom
Corrected total energy
-58.0883
eV
Raw total energy
-53.8746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
5.4737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E6_69_spg44

Decomposition

Ba(CuO2)2 BaHgO2 BaTl2O4

Computed at

2024-10-07 22:42:18

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: agm005286699).

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 agm005286699
data_agm005286699
_cell_length_a     3.87864
_cell_length_b     4.15865
_cell_length_c     11.81983
_cell_angle_alpha  79.86790
_cell_angle_beta   80.55659
_cell_angle_gamma  90.00000
_cell_volume       185.05425
_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 0.41808 0.41808 0.16384 1.00000
  Ba2 Ba 0.58711 0.58711 0.82577 1.00000
  Tl1 Tl 0.79402 0.79402 0.41196 1.00000
  Cu1 Cu 0.00919 0.00919 0.98162 1.00000
  Hg1 Hg 0.19951 0.19951 0.60098 1.00000
  O1 O 0.10285 0.10285 0.79430 1.00000
  O2 O 0.88729 0.88729 0.22541 1.00000
  O3 O 0.50043 0.00043 0.99914 1.00000
  O4 O 0.00389 0.50389 0.99222 1.00000
  O5 O 0.76242 0.26242 0.47517 1.00000
  O6 O 0.23520 0.73520 0.52959 1.00000
Get direct link