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BaCaHoCu3PbO7

Alexandria ALEX

Alex-ID: agm010379712 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
BaCaHoCu3PbO7
Alex-ID
agm010379712
Elements
6
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
202.99
ų
Cell a
13.9832
Å
Cell b
13.9832
Å
Cell c
3.8660
Å
α angle
81.34
°
β angle
81.34
°
γ angle
15.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaHoCu3PbO7
Ba
1.00 · 7.1%
Ca
1.00 · 7.1%
Ho
1.00 · 7.1%
Cu
3.00 · 21.4%
Pb
1.00 · 7.1%
O
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-2.1330
eV/atom
Corrected total energy
-89.2609
eV
Raw total energy
-84.3449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1344
eV
DOS at Fermi level
1.9864
Total magnetisation
0.0174
μB

Additional Information

Prototype ID

ABCDE3F7_2_spg8

Decomposition

Ba2(CuO2)3 CaCu3O4 Ba(CuO)2 CaO Ho2O3 PbO

Computed at

2024-05-15 06:52:03.050958

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: agm010379712).

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 agm010379712
data_agm010379712
_cell_length_a     13.98323
_cell_length_b     13.98323
_cell_length_c     3.86600
_cell_angle_alpha  81.34478
_cell_angle_beta   81.34478
_cell_angle_gamma  15.76493
_cell_volume       202.99349
_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 0.42710 0.42710 0.58442 1.00000
  Ca1 Ca 0.68774 0.68774 0.35418 1.00000
  Ho1 Ho 0.56268 0.56268 0.43669 1.00000
  Cu1 Cu 0.00457 0.00457 0.00049 1.00000
  Cu2 Cu 0.83838 0.83838 0.14888 1.00000
  Cu3 Cu 0.12455 0.12455 0.87489 1.00000
  Pb1 Pb 0.28232 0.28232 0.71468 1.00000
  O1 O 0.20471 0.20471 0.68923 1.00000
  O2 O 0.90422 0.90422 0.12122 1.00000
  O3 O 0.51079 0.51079 0.99373 1.00000
  O4 O 0.00946 0.00946 0.49525 1.00000
  O5 O 0.11445 0.11445 0.38281 1.00000
  O6 O 0.61584 0.61584 0.88130 1.00000
  O7 O 0.77122 0.77122 0.12119 1.00000
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