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NbV2HgO8

Alexandria ALEX

Alex-ID: agm004875221 · Space group: C2/m (#12)

Basic Information

Formula
NbV2HgO8
Alex-ID
agm004875221
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.73
ų
Cell a
5.4887
Å
Cell b
5.4887
Å
Cell c
8.1377
Å
α angle
99.28
°
β angle
99.28
°
γ angle
63.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbV2HgO8
Nb
1.00 · 8.3%
V
2.00 · 16.7%
Hg
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0883
eV/atom
Formation energy
-2.2467
eV/atom
Corrected total energy
-95.2942
eV
Raw total energy
-86.3119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1123
eV
DOS at Fermi level
2.1593
Total magnetisation
1.0075
μB

Additional Information

Prototype ID

ABC2D8_930_spg12

Decomposition

VHgO3 NbVO5

Computed at

2023-01-07 04:39:33.232927

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: agm004875221).

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 agm004875221
data_agm004875221
_cell_length_a     5.48875
_cell_length_b     5.48875
_cell_length_c     8.13775
_cell_angle_alpha  99.27614
_cell_angle_beta   99.27614
_cell_angle_gamma  63.66661
_cell_volume       215.72873
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  V1 V 0.68149 0.68149 0.20964 1.00000
  V2 V 0.31851 0.31851 0.79036 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  O1 O 0.67950 0.17213 0.82910 1.00000
  O2 O 0.81035 0.81035 0.07822 1.00000
  O3 O 0.77758 0.77758 0.41608 1.00000
  O4 O 0.22242 0.22242 0.58392 1.00000
  O5 O 0.18965 0.18965 0.92178 1.00000
  O6 O 0.17213 0.67950 0.82910 1.00000
  O7 O 0.82787 0.32050 0.17090 1.00000
  O8 O 0.32050 0.82787 0.17090 1.00000
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