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Ho2MgVO6

Alexandria ALEX

Alex-ID: agm002299201 · Space group: C2/m (#12)

Basic Information

Formula
Ho2MgVO6
Alex-ID
agm002299201
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.33
ų
Cell a
5.4684
Å
Cell b
5.4665
Å
Cell c
5.4763
Å
α angle
60.06
°
β angle
59.44
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2MgVO6
Mg
1.00 · 10.0%
Ho
2.00 · 20.0%
O
6.00 · 60.0%
V
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-3.3487
eV/atom
Corrected total energy
-83.1066
eV
Raw total energy
-77.2108
eV

Electronic Structure

Indirect band gap
1.7384
eV
Direct band gap
1.7478
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

Ho3VO6 HoVO4 MgO

Computed at

2018-10-17 05:03:32

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: agm002299201).

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 agm002299201
data_agm002299201
_cell_length_a     5.46843
_cell_length_b     5.46653
_cell_length_c     5.47628
_cell_angle_alpha  60.06418
_cell_angle_beta   59.44293
_cell_angle_gamma  60.01067
_cell_volume       115.32574
_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
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.78279 0.75053 0.71624 1.00000
  Ho2 Ho 0.21721 0.24947 0.28376 1.00000
  O1 O 0.35273 0.76735 0.11271 1.00000
  O2 O 0.82312 0.17770 0.31602 1.00000
  O3 O 0.17679 0.31690 0.68404 1.00000
  O4 O 0.64728 0.23265 0.88729 1.00000
  O5 O 0.82321 0.68310 0.31597 1.00000
  O6 O 0.17688 0.82230 0.68398 1.00000
  V1 V 0.00000 0.00000 1.00000 1.00000
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