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Nd5V2O12

Alexandria ALEX

Alex-ID: agm003368581 · Space group: C2/m (#12)

Basic Information

Formula
Nd5V2O12
Alex-ID
agm003368581
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.22
ų
Cell a
5.9440
Å
Cell b
6.9916
Å
Cell c
7.6415
Å
α angle
105.75
°
β angle
90.00
°
γ angle
115.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5V2O12
Nd
5.00 · 26.3%
V
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-3.4019
eV/atom
Corrected total energy
-166.2334
eV
Raw total energy
-154.4419
eV

Electronic Structure

Indirect band gap
0.5937
eV
Direct band gap
0.8455
eV
DOS at Fermi level
-0.1041
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

NdVO4 NdVO3 Nd2O3

Computed at

2022-02-07 08:04:02.823377

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: agm003368581).

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 agm003368581
data_agm003368581
_cell_length_a     5.94396
_cell_length_b     6.99155
_cell_length_c     7.64150
_cell_angle_alpha  105.74805
_cell_angle_beta   90.00000
_cell_angle_gamma  115.15585
_cell_volume       274.21664
_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
  Nd1 Nd 0.30901 0.61803 0.64379 1.00000
  Nd2 Nd 0.30965 0.61931 0.16662 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.69035 0.38069 0.83338 1.00000
  Nd5 Nd 0.69099 0.38197 0.35621 1.00000
  V1 V 0.76816 1.00000 1.00000 1.00000
  V2 V 0.23184 0.00000 0.00000 1.00000
  O1 O 0.00116 0.00231 0.17900 1.00000
  O2 O 0.10001 0.69047 0.92426 1.00000
  O3 O 0.59047 0.69047 0.92426 1.00000
  O4 O 0.09554 0.69020 0.42100 1.00000
  O5 O 0.59466 0.69020 0.42100 1.00000
  O6 O 0.50047 0.00094 0.83164 1.00000
  O7 O 0.49953 0.99906 0.16836 1.00000
  O8 O 0.90446 0.30980 0.57900 1.00000
  O9 O 0.40534 0.30980 0.57900 1.00000
  O10 O 0.89999 0.30953 0.07574 1.00000
  O11 O 0.40953 0.30953 0.07574 1.00000
  O12 O 0.99884 0.99769 0.82100 1.00000
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