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Y3HoV4O16

Alexandria ALEX

Alex-ID: agm020735652 · Space group: C222 (#21)

Alexandria Database API

Basic Information

Formula
Y3HoV4O16
Alex-ID
agm020735652
Elements
4
Sites
24
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
330.95
ų
Cell a
6.0105
Å
Cell b
6.0105
Å
Cell c
10.2051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3HoV4O16
Y
3.00 · 12.5%
Ho
1.00 · 4.2%
V
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-3.2007
eV/atom
Corrected total energy
-216.5896
eV
Raw total energy
-198.6249
eV

Electronic Structure

Indirect band gap
2.9944
eV
Direct band gap
2.9944
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D16_4_spg21

Decomposition

YVO4 HoVO4

Computed at

2024-09-05 21:03:41.062029

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: agm020735652).

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 agm020735652
data_agm020735652
_cell_length_a     6.01049
_cell_length_b     6.01049
_cell_length_c     10.20513
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.14617
_cell_volume       330.94544
_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 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.74940 1.00000
  Y3 Y 0.50000 0.00000 0.25060 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.50000 0.00000 0.74879 1.00000
  V4 V 0.00000 0.50000 0.25121 1.00000
  O1 O 0.76860 0.58442 0.59205 1.00000
  O2 O 0.26797 0.08318 0.09240 1.00000
  O3 O 0.58442 0.76860 0.40795 1.00000
  O4 O 0.08318 0.26797 0.90760 1.00000
  O5 O 0.91807 0.23201 0.34362 1.00000
  O6 O 0.41669 0.73235 0.84153 1.00000
  O7 O 0.23201 0.91807 0.65638 1.00000
  O8 O 0.73235 0.41669 0.15847 1.00000
  O9 O 0.41558 0.23140 0.40795 1.00000
  O10 O 0.91682 0.73203 0.90760 1.00000
  O11 O 0.23140 0.41558 0.59205 1.00000
  O12 O 0.73203 0.91682 0.09240 1.00000
  O13 O 0.76799 0.08193 0.65638 1.00000
  O14 O 0.26765 0.58331 0.15847 1.00000
  O15 O 0.08193 0.76799 0.34362 1.00000
  O16 O 0.58331 0.26765 0.84153 1.00000
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