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HEAS Data Platform · Materials Science Database

Nd2V2S7O30

Alexandria ALEX

Alex-ID: agm008619166 · Space group: P-42_1m (#113)

Alexandria Database API

Basic Information

Formula
Nd2V2S7O30
Alex-ID
agm008619166
Elements
4
Sites
82
Space group
P-42_1m (#113)
Crystal system
tetragonal
Volume
1,190.77
ų
Cell a
12.9216
Å
Cell b
12.9216
Å
Cell c
7.1318
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2V2S7O30
Nd
4.00 · 4.9%
V
4.00 · 4.9%
S
14.00 · 17.1%
O
60.00 · 73.2%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-2.2369
eV/atom
Corrected total energy
-594.2665
eV
Raw total energy
-536.1127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
41.8743
Total magnetisation
4.5235
μB

Additional Information

Prototype ID

A2B2C7D30_0_spg113

Decomposition

V2S2O11 SO5 V2(SO4)3 Nd2(SO4)3

Computed at

2025-01-13 16:36:58

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: agm008619166).

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 agm008619166
data_agm008619166
_cell_length_a     12.92159
_cell_length_b     12.92159
_cell_length_c     7.13175
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1190.77051
_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 0.69804 0.19804 0.09700 1.00000
  Nd2 Nd 0.19804 0.30196 0.90300 1.00000
  Nd3 Nd 0.30196 0.80196 0.09700 1.00000
  Nd4 Nd 0.80196 0.69804 0.90300 1.00000
  V1 V 0.86636 0.36636 0.48483 1.00000
  V2 V 0.36636 0.13364 0.51517 1.00000
  V3 V 0.13364 0.63364 0.48483 1.00000
  V4 V 0.63364 0.86636 0.51517 1.00000
  S1 S 0.00000 0.50000 0.83734 1.00000
  S2 S 0.50000 0.00000 0.16266 1.00000
  S3 S 0.88020 0.61980 0.39468 1.00000
  S4 S 0.38020 0.88020 0.60532 1.00000
  S5 S 0.11980 0.38020 0.39468 1.00000
  S6 S 0.61980 0.11980 0.60532 1.00000
  S7 S 0.68083 0.43238 0.78757 1.00000
  S8 S 0.18083 0.06762 0.21243 1.00000
  S9 S 0.31917 0.56762 0.78757 1.00000
  S10 S 0.81917 0.93238 0.21243 1.00000
  S11 S 0.43238 0.31917 0.21243 1.00000
  S12 S 0.93238 0.18083 0.78757 1.00000
  S13 S 0.56762 0.68083 0.21243 1.00000
  S14 S 0.06762 0.81917 0.78757 1.00000
  O1 O 0.80976 0.30976 0.30605 1.00000
  O2 O 0.30976 0.19024 0.69395 1.00000
  O3 O 0.19024 0.69024 0.30605 1.00000
  O4 O 0.69024 0.80976 0.69395 1.00000
  O5 O 0.06641 0.43359 0.95414 1.00000
  O6 O 0.56641 0.06641 0.04586 1.00000
  O7 O 0.93359 0.56641 0.95414 1.00000
  O8 O 0.43359 0.93359 0.04586 1.00000
  O9 O 0.93369 0.43369 0.71662 1.00000
  O10 O 0.43369 0.06631 0.28338 1.00000
  O11 O 0.06631 0.56631 0.71662 1.00000
  O12 O 0.56631 0.93369 0.28338 1.00000
  O13 O 0.84438 0.65562 0.57704 1.00000
  O14 O 0.34438 0.84438 0.42296 1.00000
  O15 O 0.15562 0.34438 0.57704 1.00000
  O16 O 0.65562 0.15562 0.42296 1.00000
  O17 O 0.82802 0.67198 0.23949 1.00000
  O18 O 0.32802 0.82802 0.76051 1.00000
  O19 O 0.17198 0.32802 0.23949 1.00000
  O20 O 0.67198 0.17198 0.76051 1.00000
  O21 O 0.86029 0.50557 0.37241 1.00000
  O22 O 0.36029 0.99443 0.62759 1.00000
  O23 O 0.13971 0.49443 0.37241 1.00000
  O24 O 0.63971 0.00557 0.62759 1.00000
  O25 O 0.50557 0.13971 0.62759 1.00000
  O26 O 0.00557 0.36029 0.37241 1.00000
  O27 O 0.49443 0.86029 0.62759 1.00000
  O28 O 0.99443 0.63971 0.37241 1.00000
  O29 O 0.71332 0.36873 0.94926 1.00000
  O30 O 0.21332 0.13127 0.05074 1.00000
  O31 O 0.28668 0.63127 0.94926 1.00000
  O32 O 0.78668 0.86873 0.05074 1.00000
  O33 O 0.36873 0.28668 0.05074 1.00000
  O34 O 0.86873 0.21332 0.94926 1.00000
  O35 O 0.63127 0.71332 0.05074 1.00000
  O36 O 0.13127 0.78668 0.94926 1.00000
  O37 O 0.70951 0.54114 0.81683 1.00000
  O38 O 0.20951 0.95886 0.18317 1.00000
  O39 O 0.29049 0.45886 0.81683 1.00000
  O40 O 0.79049 0.04114 0.18317 1.00000
  O41 O 0.54114 0.29049 0.18317 1.00000
  O42 O 0.04114 0.20951 0.81683 1.00000
  O43 O 0.45886 0.70951 0.18317 1.00000
  O44 O 0.95886 0.79049 0.81683 1.00000
  O45 O 0.57066 0.41926 0.75016 1.00000
  O46 O 0.07066 0.08074 0.24984 1.00000
  O47 O 0.42934 0.58074 0.75016 1.00000
  O48 O 0.92934 0.91926 0.24984 1.00000
  O49 O 0.41926 0.42934 0.24984 1.00000
  O50 O 0.91926 0.07066 0.75016 1.00000
  O51 O 0.58074 0.57066 0.24984 1.00000
  O52 O 0.08074 0.92934 0.75016 1.00000
  O53 O 0.73856 0.39184 0.61335 1.00000
  O54 O 0.23856 0.10816 0.38665 1.00000
  O55 O 0.26144 0.60816 0.61335 1.00000
  O56 O 0.76144 0.89184 0.38665 1.00000
  O57 O 0.39184 0.26144 0.38665 1.00000
  O58 O 0.89184 0.23856 0.61335 1.00000
  O59 O 0.60816 0.73856 0.38665 1.00000
  O60 O 0.10816 0.76144 0.61335 1.00000
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