Navigation

HEAS Data Platform · Materials Science Database

VCd2BO5

Alexandria ALEX

Alex-ID: agm005150183 · Space group: Cmc2_1 (#36)

Basic Information

Formula
VCd2BO5
Alex-ID
agm005150183
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
223.85
ų
Cell a
2.8831
Å
Cell b
7.5103
Å
Cell c
10.5342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCd2BO5
V
2.00 · 11.1%
Cd
4.00 · 22.2%
B
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2415
eV/atom
Formation energy
-1.9011
eV/atom
Corrected total energy
-119.0890
eV
Raw total energy
-108.7021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
2.9799
Total magnetisation
2.1791
μB

Additional Information

Prototype ID

ABC2D5_394_spg36

Decomposition

V2CdO4 Cd3(BO3)2

Computed at

2023-01-21 04:03:12.398023

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: agm005150183).

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 agm005150183
data_agm005150183
_cell_length_a     2.88310
_cell_length_b     7.51029
_cell_length_c     10.53419
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.06623
_cell_volume       223.85462
_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
  V1 V 0.81332 0.62664 0.52654 1.00000
  V2 V 0.18668 0.37336 0.02654 1.00000
  Cd1 Cd 0.86342 0.72685 0.82319 1.00000
  Cd2 Cd 0.08245 0.16491 0.67441 1.00000
  Cd3 Cd 0.13658 0.27315 0.32319 1.00000
  Cd4 Cd 0.91755 0.83509 0.17441 1.00000
  B1 B 0.54384 0.08767 0.93296 1.00000
  B2 B 0.45616 0.91233 0.43296 1.00000
  O1 O 0.29741 0.59481 0.96689 1.00000
  O2 O 0.64082 0.28165 0.90909 1.00000
  O3 O 0.48668 0.97337 0.82553 1.00000
  O4 O 0.31783 0.63565 0.65297 1.00000
  O5 O 0.96568 0.93137 0.51239 1.00000
  O6 O 0.70259 0.40519 0.46689 1.00000
  O7 O 0.35918 0.71835 0.40909 1.00000
  O8 O 0.51332 0.02663 0.32553 1.00000
  O9 O 0.68217 0.36435 0.15297 1.00000
  O10 O 0.03432 0.06863 0.01239 1.00000
Get direct link