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Y3Ho(BO3)4

Alexandria ALEX

Alex-ID: agm011667580 · Space group: P-1 (#2)

Basic Information

Formula
Y3Ho(BO3)4
Alex-ID
agm011667580
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
243.16
ų
Cell a
5.0115
Å
Cell b
6.2954
Å
Cell c
8.0450
Å
α angle
106.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ho(BO3)4
Y
3.00 · 15.0%
Ho
1.00 · 5.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-3.5170
eV/atom
Corrected total energy
-180.5166
eV
Raw total energy
-172.0891
eV

Electronic Structure

Indirect band gap
5.1015
eV
Direct band gap
5.1015
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_60_spg2

Decomposition

HoBO3 YBO3

Computed at

2024-04-06 16:41:33

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: agm011667580).

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 agm011667580
data_agm011667580
_cell_length_a     5.01147
_cell_length_b     6.29543
_cell_length_c     8.04497
_cell_angle_alpha  106.65619
_cell_angle_beta   89.99790
_cell_angle_gamma  90.00027
_cell_volume       243.16402
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  B1 B 0.49981 0.00018 0.24896 1.00000
  B2 B 0.00004 0.50089 0.75052 1.00000
  B3 B 0.50019 0.99982 0.75104 1.00000
  B4 B 0.99996 0.49911 0.24948 1.00000
  O1 O 0.77700 0.99992 0.24828 1.00000
  O2 O 0.27701 0.49992 0.75017 1.00000
  O3 O 0.86132 0.36183 0.61230 1.00000
  O4 O 0.35979 0.86243 0.11071 1.00000
  O5 O 0.36221 0.13808 0.38836 1.00000
  O6 O 0.86217 0.64059 0.88883 1.00000
  O7 O 0.22300 0.00008 0.75172 1.00000
  O8 O 0.72299 0.50008 0.24983 1.00000
  O9 O 0.13868 0.63817 0.38770 1.00000
  O10 O 0.64021 0.13757 0.88929 1.00000
  O11 O 0.63779 0.86192 0.61164 1.00000
  O12 O 0.13783 0.35941 0.11117 1.00000
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