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Nd4As2SeS

Alexandria ALEX

Alex-ID: agm082201531 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd4As2SeS
Alex-ID
agm082201531
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
211.69
ų
Cell a
7.3022
Å
Cell b
7.3022
Å
Cell c
4.2090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4As2SeS
Nd
4.00 · 50.0%
As
2.00 · 25.0%
Se
1.00 · 12.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.8421
eV/atom
Corrected total energy
-50.7434
eV
Raw total energy
-50.0799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
2.9886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_305_spg10

Decomposition

Nd4AsS3 Nd2AsSe Nd3As2Se

Computed at

2025-02-26 04:51:08

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: agm082201531).

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 agm082201531
data_agm082201531
_cell_length_a     7.30216
_cell_length_b     7.30216
_cell_length_c     4.20903
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.40006
_cell_volume       211.68936
_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 0.24045 0.24045 0.50000 1.00000
  Nd2 Nd 0.75955 0.75955 0.50000 1.00000
  Nd3 Nd 0.75349 0.24651 0.00000 1.00000
  Nd4 Nd 0.24651 0.75349 0.00000 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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