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CeHo3V4O12

Alexandria ALEX

Alex-ID: agm011668655 · Space group: Pm (#6)

Basic Information

Formula
CeHo3V4O12
Alex-ID
agm011668655
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
236.14
ų
Cell a
7.6826
Å
Cell b
5.3484
Å
Cell c
5.7469
Å
α angle
89.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHo3V4O12
Ce
1.00 · 5.0%
Ho
3.00 · 15.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-3.2610
eV/atom
Corrected total energy
-180.8618
eV
Raw total energy
-165.7063
eV

Electronic Structure

Indirect band gap
0.0179
eV
Direct band gap
0.0798
eV
DOS at Fermi level
6.8788
Total magnetisation
9.0019
μB

Additional Information

Prototype ID

AB3C4D12_86_spg1

Decomposition

CeVO3 HoVO3

Computed at

2024-05-04 19:54:06.700160

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: agm011668655).

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 agm011668655
data_agm011668655
_cell_length_a     7.68256
_cell_length_b     5.34843
_cell_length_c     5.74690
_cell_angle_alpha  89.70854
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.13504
_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
  Ce1 Ce 0.00000 0.51964 0.43465 1.00000
  Ho1 Ho 0.00000 0.97870 0.93110 1.00000
  Ho2 Ho 0.50000 0.47937 0.57304 1.00000
  Ho3 Ho 0.50000 0.01834 0.06668 1.00000
  V1 V 0.74691 0.00092 0.49918 1.00000
  V2 V 0.25185 0.49982 0.00140 1.00000
  V3 V 0.25309 0.00092 0.49918 1.00000
  V4 V 0.74815 0.49982 0.00140 1.00000
  O1 O 0.68691 0.19572 0.80880 1.00000
  O2 O 0.31040 0.30864 0.31282 1.00000
  O3 O 0.19150 0.81118 0.18633 1.00000
  O4 O 0.80511 0.69534 0.69428 1.00000
  O5 O 0.80850 0.81118 0.18633 1.00000
  O6 O 0.19489 0.69534 0.69428 1.00000
  O7 O 0.31309 0.19572 0.80880 1.00000
  O8 O 0.68960 0.30864 0.31282 1.00000
  O9 O 0.00000 0.37690 0.04061 1.00000
  O10 O 0.00000 0.10350 0.54732 1.00000
  O11 O 0.50000 0.62232 0.95097 1.00000
  O12 O 0.50000 0.87798 0.45004 1.00000
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