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CaHo(BO3)2

Alexandria ALEX

Alex-ID: agm002254643 · Space group: R-3 (#148)

Basic Information

Formula
CaHo(BO3)2
Alex-ID
agm002254643
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
125.66
ų
Cell a
5.0439
Å
Cell b
5.0441
Å
Cell c
6.4036
Å
α angle
66.81
°
β angle
66.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHo(BO3)2
Ca
1.00 · 10.0%
B
2.00 · 20.0%
Ho
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-3.1797
eV/atom
Corrected total energy
-81.4818
eV
Raw total energy
-77.2681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
4.5966
Total magnetisation
0.9999
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

Ca(BO2)2 CaO8 HoBO3 Ca2B2O5

Computed at

2018-10-05 15:31:44

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: agm002254643).

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 agm002254643
data_agm002254643
_cell_length_a     5.04391
_cell_length_b     5.04413
_cell_length_c     6.40361
_cell_angle_alpha  66.80803
_cell_angle_beta   66.80964
_cell_angle_gamma  59.99594
_cell_volume       125.65894
_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 0.00000 0.00000 0.00000 1.00000
  B1 B 0.24716 0.24710 0.25858 1.00000
  B2 B 0.75284 0.75290 0.74142 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  O1 O 0.51432 0.96803 0.25890 1.00000
  O2 O 0.96807 0.25875 0.25891 1.00000
  O3 O 0.74122 0.48573 0.74114 1.00000
  O4 O 0.48568 0.03197 0.74110 1.00000
  O5 O 0.03193 0.74125 0.74109 1.00000
  O6 O 0.25878 0.51427 0.25886 1.00000
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