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CaHo3V4O16

Alexandria ALEX

Alex-ID: agm020855751 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
CaHo3V4O16
Alex-ID
agm020855751
Elements
4
Sites
24
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
332.01
ų
Cell a
7.2218
Å
Cell b
7.2218
Å
Cell c
6.3659
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHo3V4O16
Ca
1.00 · 4.2%
Ho
3.00 · 12.5%
V
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-3.0425
eV/atom
Corrected total energy
-204.5634
eV
Raw total energy
-186.5988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
13.6912
Total magnetisation
0.8610
μB

Additional Information

Prototype ID

AB3C4D16_6_spg115

Decomposition

Ca2V2O7 Ca2V2O9 HoVO4

Computed at

2024-09-22 08:23:46.560908

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: agm020855751).

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 agm020855751
data_agm020855751
_cell_length_a     7.22183
_cell_length_b     7.22183
_cell_length_c     6.36586
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.01100
_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 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.74669 1.00000
  Ho3 Ho 0.00000 0.50000 0.25331 1.00000
  V1 V 0.00000 0.50000 0.75259 1.00000
  V2 V 0.50000 0.00000 0.24741 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  V4 V 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18674 0.50000 0.92877 1.00000
  O2 O 0.68098 0.00000 0.42397 1.00000
  O3 O 0.50000 0.31523 0.67543 1.00000
  O4 O 0.00000 0.80904 0.16602 1.00000
  O5 O 0.50000 0.68477 0.67543 1.00000
  O6 O 0.00000 0.19096 0.16602 1.00000
  O7 O 0.81326 0.50000 0.92877 1.00000
  O8 O 0.31902 0.00000 0.42397 1.00000
  O9 O 0.31523 0.50000 0.32457 1.00000
  O10 O 0.80904 0.00000 0.83398 1.00000
  O11 O 0.00000 0.68098 0.57603 1.00000
  O12 O 0.50000 0.18674 0.07123 1.00000
  O13 O 0.00000 0.31902 0.57603 1.00000
  O14 O 0.50000 0.81326 0.07123 1.00000
  O15 O 0.68477 0.50000 0.32457 1.00000
  O16 O 0.19096 0.00000 0.83398 1.00000
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