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Cs3NdV2O8

Alexandria ALEX

Alex-ID: agm011665633 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Cs3NdV2O8
Alex-ID
agm011665633
Elements
4
Sites
28
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
576.51
ų
Cell a
6.2725
Å
Cell b
8.5978
Å
Cell c
10.6956
Å
α angle
88.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3NdV2O8
Cs
6.00 · 21.4%
Nd
2.00 · 7.1%
V
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-2.6922
eV/atom
Corrected total energy
-205.8711
eV
Raw total energy
-187.9065
eV

Electronic Structure

Indirect band gap
3.4682
eV
Direct band gap
3.4972
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2458
μB

Additional Information

Prototype ID

AB2C3D8_116_spg11

Decomposition

Cs3NdV2O8

Computed at

2024-10-25 21:09:42.292432

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: agm011665633).

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 agm011665633
data_agm011665633
_cell_length_a     6.27253
_cell_length_b     8.59781
_cell_length_c     10.69564
_cell_angle_alpha  88.13625
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       576.51090
_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
  Cs1 Cs 0.25000 0.00355 0.28533 1.00000
  Cs2 Cs 0.75000 0.99645 0.71467 1.00000
  Cs3 Cs 0.25000 0.27871 0.58053 1.00000
  Cs4 Cs 0.75000 0.72129 0.41947 1.00000
  Cs5 Cs 0.25000 0.78218 0.92306 1.00000
  Cs6 Cs 0.75000 0.21782 0.07694 1.00000
  Nd1 Nd 0.25000 0.51984 0.24430 1.00000
  Nd2 Nd 0.75000 0.48016 0.75570 1.00000
  V1 V 0.25000 0.28649 0.92483 1.00000
  V2 V 0.75000 0.71351 0.07517 1.00000
  V3 V 0.25000 0.72125 0.59330 1.00000
  V4 V 0.75000 0.27875 0.40670 1.00000
  O1 O 0.25000 0.42399 0.04207 1.00000
  O2 O 0.75000 0.57601 0.95793 1.00000
  O3 O 0.25000 0.10954 0.00118 1.00000
  O4 O 0.75000 0.89046 0.99882 1.00000
  O5 O 0.98038 0.69596 0.17016 1.00000
  O6 O 0.48038 0.30404 0.82984 1.00000
  O7 O 0.01962 0.30404 0.82984 1.00000
  O8 O 0.51962 0.69596 0.17016 1.00000
  O9 O 0.25000 0.91958 0.59609 1.00000
  O10 O 0.75000 0.08042 0.40391 1.00000
  O11 O 0.25000 0.66377 0.43620 1.00000
  O12 O 0.75000 0.33623 0.56380 1.00000
  O13 O 0.98201 0.34836 0.32946 1.00000
  O14 O 0.48201 0.65164 0.67054 1.00000
  O15 O 0.01799 0.65164 0.67054 1.00000
  O16 O 0.51799 0.34836 0.32946 1.00000
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