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NaHo3V2(SbO7)2

Alexandria ALEX

Alex-ID: agm010729348 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NaHo3V2(SbO7)2
Alex-ID
agm010729348
Elements
5
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.41
ų
Cell a
7.2437
Å
Cell b
7.2437
Å
Cell c
7.1542
Å
α angle
60.48
°
β angle
60.48
°
γ angle
61.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHo3V2(SbO7)2
Na
1.00 · 4.5%
Ho
3.00 · 13.6%
V
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-2.8806
eV/atom
Corrected total energy
-174.3242
eV
Raw total energy
-161.1281
eV

Electronic Structure

Indirect band gap
1.5760
eV
Direct band gap
1.7423
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9996
μB

Additional Information

Prototype ID

AB2C2D3E14_8_spg12

Decomposition

NaSbO3 Na3HoV2O8 Ho3SbO7 HoVO4 Ho3Sb5O12

Computed at

2024-05-04 21:44:21.625536

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: agm010729348).

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 agm010729348
data_agm010729348
_cell_length_a     7.24366
_cell_length_b     7.24366
_cell_length_c     7.15421
_cell_angle_alpha  60.48216
_cell_angle_beta   60.48216
_cell_angle_gamma  61.03287
_cell_volume       269.41077
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  O1 O 0.57177 0.57177 0.18416 1.00000
  O2 O 0.16882 0.16882 0.57656 1.00000
  O3 O 0.17152 0.58253 0.57960 1.00000
  O4 O 0.56303 0.17872 0.16940 1.00000
  O5 O 0.17872 0.56303 0.16940 1.00000
  O6 O 0.58253 0.17152 0.57960 1.00000
  O7 O 0.42823 0.42823 0.81584 1.00000
  O8 O 0.83118 0.83118 0.42344 1.00000
  O9 O 0.82848 0.41747 0.42040 1.00000
  O10 O 0.43697 0.82128 0.83060 1.00000
  O11 O 0.82128 0.43697 0.83060 1.00000
  O12 O 0.41747 0.82848 0.42040 1.00000
  O13 O 0.86565 0.86565 0.87160 1.00000
  O14 O 0.13435 0.13435 0.12840 1.00000
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