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NdSO

Alexandria ALEX

Alex-ID: agm005676871 · Space group: C2/m (#12)

Basic Information

Formula
NdSO
Alex-ID
agm005676871
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.11
ų
Cell a
3.9689
Å
Cell b
4.2497
Å
Cell c
9.3314
Å
α angle
117.09
°
β angle
73.06
°
γ angle
122.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSO
Nd
2.00 · 33.3%
S
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-2.8610
eV/atom
Corrected total energy
-44.8822
eV
Raw total energy
-42.1507
eV

Electronic Structure

Indirect band gap
2.0191
eV
Direct band gap
2.2366
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7590_spg12

Decomposition

NdSO

Computed at

2023-06-19 12:08:00.803215

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: agm005676871).

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 agm005676871
data_agm005676871
_cell_length_a     3.96888
_cell_length_b     4.24974
_cell_length_c     9.33142
_cell_angle_alpha  117.08898
_cell_angle_beta   73.06496
_cell_angle_gamma  122.37385
_cell_volume       118.10948
_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 0.62477 0.99066 0.67831 1.00000
  Nd2 Nd 0.37523 0.00934 0.32169 1.00000
  S1 S 0.85788 0.82198 0.89307 1.00000
  S2 S 0.14212 0.17802 0.10693 1.00000
  O1 O 0.66505 0.72566 0.39307 1.00000
  O2 O 0.33495 0.27434 0.60693 1.00000
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