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NdS2O7

Alexandria ALEX

Alex-ID: agm013149149 · Space group: P-1 (#2)

Basic Information

Formula
NdS2O7
Alex-ID
agm013149149
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
320.88
ų
Cell a
5.7238
Å
Cell b
7.0262
Å
Cell c
8.6716
Å
α angle
107.90
°
β angle
104.47
°
γ angle
88.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdS2O7
Nd
2.00 · 10.0%
S
4.00 · 20.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.1247
eV/atom
Formation energy
-2.4695
eV/atom
Corrected total energy
-144.8588
eV
Raw total energy
-132.3729
eV

Electronic Structure

Indirect band gap
0.4604
eV
Direct band gap
0.4604
eV
DOS at Fermi level
0.1173
Total magnetisation
1.9987
μB

Additional Information

Prototype ID

AB2C7_1968_spg2

Decomposition

Nd2(SO4)3 SO2

Computed at

2025-01-21 16:50:08

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: agm013149149).

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 agm013149149
data_agm013149149
_cell_length_a     5.72378
_cell_length_b     7.02617
_cell_length_c     8.67159
_cell_angle_alpha  107.90061
_cell_angle_beta   104.46616
_cell_angle_gamma  88.41942
_cell_volume       320.87667
_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 0.20493 0.16001 0.77384 1.00000
  Nd2 Nd 0.79507 0.83999 0.22616 1.00000
  S1 S 0.39856 0.76758 0.51554 1.00000
  S2 S 0.19127 0.71324 0.91919 1.00000
  S3 S 0.80873 0.28676 0.08081 1.00000
  S4 S 0.60144 0.23242 0.48446 1.00000
  O1 O 0.53485 0.71922 0.38575 1.00000
  O2 O 0.14495 0.50718 0.80127 1.00000
  O3 O 0.53325 0.89508 0.68364 1.00000
  O4 O 0.12695 0.85688 0.82307 1.00000
  O5 O 0.54669 0.25488 0.99157 1.00000
  O6 O 0.04724 0.74423 0.04403 1.00000
  O7 O 0.83939 0.13833 0.53338 1.00000
  O8 O 0.16061 0.86167 0.46662 1.00000
  O9 O 0.95276 0.25577 0.95597 1.00000
  O10 O 0.45331 0.74512 0.00843 1.00000
  O11 O 0.87305 0.14312 0.17693 1.00000
  O12 O 0.46675 0.10492 0.31636 1.00000
  O13 O 0.85505 0.49282 0.19873 1.00000
  O14 O 0.46515 0.28078 0.61425 1.00000
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