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Ho2Bi2O7

Alexandria ALEX

Alex-ID: agm005282908 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ho2Bi2O7
Alex-ID
agm005282908
Elements
3
Sites
22
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
323.16
ų
Cell a
7.7027
Å
Cell b
7.7027
Å
Cell c
7.7027
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Bi2O7
Ho
4.00 · 18.2%
Bi
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1250
eV/atom
Formation energy
-2.5404
eV/atom
Corrected total energy
-159.1414
eV
Raw total energy
-149.3093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2612
Total magnetisation
-0.0110
μB

Additional Information

Prototype ID

A2B2C7_0_spg227

Decomposition

Bi4O7 Ho3BiO7

Computed at

2023-05-09 04:42:06.089898

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: agm005282908).

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 agm005282908
data_agm005282908
_cell_length_a     7.70272
_cell_length_b     7.70272
_cell_length_c     7.70272
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       323.15993
_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
  Ho1 Ho 0.12500 0.62500 0.62500 1.00000
  Ho2 Ho 0.62500 0.62500 0.12500 1.00000
  Ho3 Ho 0.62500 0.12500 0.62500 1.00000
  Ho4 Ho 0.62500 0.62500 0.62500 1.00000
  Bi1 Bi 0.12500 0.62500 0.12500 1.00000
  Bi2 Bi 0.12500 0.12500 0.12500 1.00000
  Bi3 Bi 0.12500 0.12500 0.62500 1.00000
  Bi4 Bi 0.62500 0.12500 0.12500 1.00000
  O1 O 0.22899 0.77101 0.22899 1.00000
  O2 O 0.47899 0.02101 0.47899 1.00000
  O3 O 0.77101 0.77101 0.22899 1.00000
  O4 O 0.22899 0.22899 0.77101 1.00000
  O5 O 0.77101 0.22899 0.22899 1.00000
  O6 O 0.50000 0.50000 0.50000 1.00000
  O7 O 0.22899 0.77101 0.77101 1.00000
  O8 O 0.47899 0.47899 0.02101 1.00000
  O9 O 0.75000 0.75000 0.75000 1.00000
  O10 O 0.47899 0.02101 0.02101 1.00000
  O11 O 0.02101 0.47899 0.47899 1.00000
  O12 O 0.02101 0.02101 0.47899 1.00000
  O13 O 0.77101 0.22899 0.77101 1.00000
  O14 O 0.02101 0.47899 0.02101 1.00000
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