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HEAS Data Platform · Materials Science Database

Ba4Ca4Cu6Hg2O17

Alexandria ALEX

Alex-ID: agm003241997 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba4Ca4Cu6Hg2O17
Alex-ID
agm003241997
Elements
5
Sites
33
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
483.29
ų
Cell a
16.6367
Å
Cell b
16.6367
Å
Cell c
16.6367
Å
α angle
161.09
°
β angle
161.09
°
γ angle
26.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Ca4Cu6Hg2O17
Ca
4.00 · 12.1%
Cu
6.00 · 18.2%
Ba
4.00 · 12.1%
O
17.00 · 51.5%
Hg
2.00 · 6.1%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-1.9834
eV/atom
Corrected total energy
-191.1209
eV
Raw total energy
-179.1820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
5.7988
Total magnetisation
0.7805
μB

Additional Information

Prototype ID

A2B4C4D6E17_0_spg139

Decomposition

Ba2(CuO2)3 CaCu3O4 BaHgO2 CaO

Computed at

2022-01-13 09:43:35

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: agm003241997).

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 agm003241997
data_agm003241997
_cell_length_a     16.63674
_cell_length_b     16.63674
_cell_length_c     16.63674
_cell_angle_alpha  161.09322
_cell_angle_beta   161.09322
_cell_angle_gamma  26.86243
_cell_volume       483.28834
_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
  Ca1 Ca 0.19943 0.19943 0.00000 1.00000
  Ca2 Ca 0.69787 0.69787 0.00000 1.00000
  Ca3 Ca 0.80057 0.80057 0.00000 1.00000
  Ca4 Ca 0.30213 0.30213 0.00000 1.00000
  Cu1 Cu 0.65018 0.15018 0.50000 1.00000
  Cu2 Cu 0.15018 0.65018 0.50000 1.00000
  Cu3 Cu 0.34982 0.84982 0.50000 1.00000
  Cu4 Cu 0.84982 0.34982 0.50000 1.00000
  Cu5 Cu 0.25000 0.75000 0.50000 1.00000
  Cu6 Cu 0.75000 0.25000 0.50000 1.00000
  Ba1 Ba 0.08825 0.08825 0.00000 1.00000
  Ba2 Ba 0.58309 0.58309 0.00000 1.00000
  Ba3 Ba 0.91175 0.91175 0.00000 1.00000
  Ba4 Ba 0.41691 0.41691 0.00000 1.00000
  O1 O 0.56359 0.06359 0.50000 1.00000
  O2 O 0.06359 0.56359 0.50000 1.00000
  O3 O 0.43641 0.93641 0.50000 1.00000
  O4 O 0.93641 0.43641 0.50000 1.00000
  O5 O 0.90362 0.90362 0.50276 1.00000
  O6 O 0.40086 0.40086 0.49724 1.00000
  O7 O 0.90362 0.40086 0.00000 1.00000
  O8 O 0.40086 0.90362 0.00000 1.00000
  O9 O 0.59914 0.59914 0.50276 1.00000
  O10 O 0.09638 0.09638 0.49724 1.00000
  O11 O 0.59914 0.09638 0.00000 1.00000
  O12 O 0.09638 0.59914 0.00000 1.00000
  O13 O 0.50000 0.50000 0.50000 1.00000
  O14 O 0.00000 0.00000 0.50000 1.00000
  O15 O 0.50000 0.00000 0.00000 1.00000
  O16 O 0.00000 0.50000 0.00000 1.00000
  O17 O 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
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