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NdFeS2ClO6

Alexandria ALEX

Alex-ID: agm010900764 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NdFeS2ClO6
Alex-ID
agm010900764
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
355.11
ų
Cell a
7.0035
Å
Cell b
7.3111
Å
Cell c
8.0857
Å
α angle
87.37
°
β angle
107.36
°
γ angle
115.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdFeS2ClO6
Nd
2.00 · 9.1%
Fe
2.00 · 9.1%
S
4.00 · 18.2%
Cl
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-2.3441
eV/atom
Corrected total energy
-156.5570
eV
Raw total energy
-140.0096
eV

Electronic Structure

Indirect band gap
4.0963
eV
Direct band gap
4.1480
eV
DOS at Fermi level
0.0000
Total magnetisation
8.1118
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

Fe7Cl12O Fe2Cl2O Nd2(SO4)3 NdClO FeS2

Computed at

2025-02-21 18:18:20

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: agm010900764).

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 agm010900764
data_agm010900764
_cell_length_a     7.00346
_cell_length_b     7.31105
_cell_length_c     8.08573
_cell_angle_alpha  87.37402
_cell_angle_beta   107.36472
_cell_angle_gamma  115.46653
_cell_volume       355.10939
_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 0.81834 0.17390 0.46389 1.00000
  Nd2 Nd 0.18166 0.82610 0.53611 1.00000
  Fe1 Fe 0.19933 0.89345 0.02263 1.00000
  Fe2 Fe 0.80067 0.10655 0.97737 1.00000
  S1 S 0.84525 0.52415 0.18619 1.00000
  S2 S 0.15475 0.47585 0.81381 1.00000
  S3 S 0.71465 0.76959 0.68726 1.00000
  S4 S 0.28535 0.23041 0.31274 1.00000
  Cl1 Cl 0.42736 0.13117 0.83552 1.00000
  Cl2 Cl 0.57264 0.86883 0.16448 1.00000
  O1 O 0.11828 0.67162 0.82299 1.00000
  O2 O 0.17314 0.47907 0.62648 1.00000
  O3 O 0.43812 0.12206 0.38843 1.00000
  O4 O 0.88172 0.32838 0.17701 1.00000
  O5 O 0.10135 0.11081 0.39975 1.00000
  O6 O 0.17358 0.14147 0.11946 1.00000
  O7 O 0.08046 0.70614 0.21677 1.00000
  O8 O 0.82686 0.52093 0.37352 1.00000
  O9 O 0.91954 0.29386 0.78323 1.00000
  O10 O 0.56188 0.87794 0.61157 1.00000
  O11 O 0.82642 0.85853 0.88054 1.00000
  O12 O 0.89865 0.88919 0.60025 1.00000
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