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Ba2CaCu(HgO3)2

Alexandria ALEX

Alex-ID: agm005282890 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba2CaCu(HgO3)2
Alex-ID
agm005282890
Elements
5
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
218.74
ų
Cell a
4.2639
Å
Cell b
4.2639
Å
Cell c
12.0311
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CaCu(HgO3)2
Ba
2.00 · 16.7%
Ca
1.00 · 8.3%
Cu
1.00 · 8.3%
Hg
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2639
eV/atom
Formation energy
-1.7434
eV/atom
Corrected total energy
-61.3998
eV
Raw total energy
-57.1860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6769
Total magnetisation
0.0596
μB

Additional Information

Prototype ID

ABC2D2E6_9_spg123

Decomposition

CaCu3O4 BaHgO2 CaO

Computed at

2023-05-05 07:42:05.454525

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: agm005282890).

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 agm005282890
data_agm005282890
_cell_length_a     4.26395
_cell_length_b     4.26395
_cell_length_c     12.03113
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.74104
_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 0.50000 0.50000 0.19487 1.00000
  Ba2 Ba 0.50000 0.50000 0.80513 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.36120 1.00000
  Hg2 Hg 0.00000 0.00000 0.63880 1.00000
  O1 O 0.00000 0.50000 0.37125 1.00000
  O2 O 0.00000 0.50000 0.62875 1.00000
  O3 O 0.50000 0.00000 0.37125 1.00000
  O4 O 0.50000 0.00000 0.62875 1.00000
  O5 O 0.00000 0.00000 0.15001 1.00000
  O6 O 0.00000 0.00000 0.84999 1.00000
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