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Ca2HoBiO6

Alexandria ALEX

Alex-ID: agm010797486 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
Ca2HoBiO6
Alex-ID
agm010797486
Elements
4
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
286.87
ų
Cell a
5.7700
Å
Cell b
5.9513
Å
Cell c
10.1121
Å
α angle
90.00
°
β angle
124.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2HoBiO6
Ca
4.00 · 20.0%
Ho
2.00 · 10.0%
Bi
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-2.8649
eV/atom
Corrected total energy
-141.7229
eV
Raw total energy
-133.2955
eV

Electronic Structure

Indirect band gap
1.8964
eV
Direct band gap
1.9999
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2624_spg7

Decomposition

Ca2HoBiO6

Computed at

2024-12-20 03:35:07

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: agm010797486).

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 agm010797486
data_agm010797486
_cell_length_a     5.76999
_cell_length_b     5.95126
_cell_length_c     10.11213
_cell_angle_alpha  90.00000
_cell_angle_beta   124.29404
_cell_angle_gamma  90.00000
_cell_volume       286.87236
_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 0.23270 0.71424 0.72699 1.00000
  Ca2 Ca 0.23270 0.28576 0.22699 1.00000
  Ca3 Ca 0.48495 0.75959 0.48624 1.00000
  Ca4 Ca 0.48495 0.24041 0.98624 1.00000
  Ho1 Ho 0.71335 0.79512 0.21969 1.00000
  Ho2 Ho 0.71335 0.20488 0.71969 1.00000
  Bi1 Bi 0.99775 0.27410 0.49683 1.00000
  Bi2 Bi 0.99775 0.72590 0.99683 1.00000
  O1 O 0.80379 0.39516 0.93566 1.00000
  O2 O 0.80379 0.60484 0.43566 1.00000
  O3 O 0.29206 0.00043 0.09345 1.00000
  O4 O 0.29206 0.99957 0.59345 1.00000
  O5 O 0.08856 0.33740 0.73442 1.00000
  O6 O 0.08856 0.66260 0.23442 1.00000
  O7 O 0.88058 0.16431 0.26418 1.00000
  O8 O 0.88058 0.83569 0.76418 1.00000
  O9 O 0.37377 0.46203 0.58073 1.00000
  O10 O 0.37377 0.53797 0.08073 1.00000
  O11 O 0.63283 0.11959 0.46129 1.00000
  O12 O 0.63283 0.88041 0.96129 1.00000
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