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Nd7(SeS)4

Alexandria ALEX

Alex-ID: agm005580943 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd7(SeS)4
Alex-ID
agm005580943
Elements
3
Sites
30
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
762.63
ų
Cell a
7.0332
Å
Cell b
10.9909
Å
Cell c
10.9909
Å
α angle
84.12
°
β angle
71.34
°
γ angle
71.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7(SeS)4
Nd
14.00 · 46.7%
Se
8.00 · 26.7%
S
8.00 · 26.7%

Energy & Stability

Energy above hull
0.1446
eV/atom
Formation energy
-1.9935
eV/atom
Corrected total energy
-187.5614
eV
Raw total energy
-182.2537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
10.0142
Total magnetisation
1.3027
μB

Additional Information

Prototype ID

A4B4C7_5_spg139

Decomposition

Nd2Se3 Nd5SeS4

Computed at

2023-06-08 18:04:22.040041

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: agm005580943).

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 agm005580943
data_agm005580943
_cell_length_a     7.03322
_cell_length_b     10.99086
_cell_length_c     10.99086
_cell_angle_alpha  84.12418
_cell_angle_beta   71.33964
_cell_angle_gamma  71.33965
_cell_volume       762.62880
_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 0.50000 0.61855 0.38145 1.00000
  Nd2 Nd 0.50000 0.38145 0.61855 1.00000
  Nd3 Nd 0.11855 0.38145 0.38145 1.00000
  Nd4 Nd 0.88145 0.61855 0.61855 1.00000
  Nd5 Nd 0.75165 1.00000 1.00000 1.00000
  Nd6 Nd 0.24835 0.00000 0.00000 1.00000
  Nd7 Nd 0.70313 0.59374 0.00000 1.00000
  Nd8 Nd 0.29687 0.40626 1.00000 1.00000
  Nd9 Nd 0.29687 1.00000 0.40626 1.00000
  Nd10 Nd 0.70313 0.00000 0.59374 1.00000
  Nd11 Nd 0.00000 0.27488 0.72512 1.00000
  Nd12 Nd 1.00000 0.72512 0.27488 1.00000
  Nd13 Nd 0.27488 0.72512 0.72512 1.00000
  Nd14 Nd 0.72512 0.27488 0.27488 1.00000
  Se1 Se 0.87447 0.25106 0.00000 1.00000
  Se2 Se 0.12553 0.74894 1.00000 1.00000
  Se3 Se 0.12553 1.00000 0.74894 1.00000
  Se4 Se 0.87447 0.00000 0.25106 1.00000
  Se5 Se 0.50000 0.82487 0.17513 1.00000
  Se6 Se 0.50000 0.17513 0.82487 1.00000
  Se7 Se 0.32487 0.17513 0.17513 1.00000
  Se8 Se 0.67513 0.82487 0.82487 1.00000
  S1 S 0.09855 0.80290 0.50000 1.00000
  S2 S 0.40145 0.19710 0.50000 1.00000
  S3 S 0.40145 0.50000 0.19710 1.00000
  S4 S 0.09855 0.50000 0.80290 1.00000
  S5 S 0.90145 0.50000 0.19710 1.00000
  S6 S 0.59855 0.50000 0.80290 1.00000
  S7 S 0.59855 0.80290 0.50000 1.00000
  S8 S 0.90145 0.19710 0.50000 1.00000
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