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Nd5AlS4

Alexandria ALEX

Alex-ID: agm006131978 · Space group: I4/m (#87)

Basic Information

Formula
Nd5AlS4
Alex-ID
agm006131978
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
250.54
ų
Cell a
5.8295
Å
Cell b
7.1745
Å
Cell c
7.1745
Å
α angle
80.50
°
β angle
66.03
°
γ angle
66.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5AlS4
Nd
5.00 · 50.0%
Al
1.00 · 10.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-1.9230
eV/atom
Corrected total energy
-63.3475
eV
Raw total energy
-60.6936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

NdAl NdS

Computed at

2023-10-10 16:34:32

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: agm006131978).

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 agm006131978
data_agm006131978
_cell_length_a     5.82951
_cell_length_b     7.17453
_cell_length_c     7.17453
_cell_angle_alpha  80.49980
_cell_angle_beta   66.02960
_cell_angle_gamma  66.02959
_cell_volume       250.54089
_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 0.89940 0.40826 0.79496 1.00000
  Nd2 Nd 0.30766 0.79496 0.59174 1.00000
  Nd3 Nd 0.69436 0.20504 0.40826 1.00000
  Nd4 Nd 0.10262 0.59174 0.20504 1.00000
  Nd5 Nd 0.50113 1.00000 0.00000 1.00000
  Al1 Al 0.00109 1.00000 0.00000 1.00000
  S1 S 0.39874 0.40334 0.80120 1.00000
  S2 S 0.80208 0.80120 0.59666 1.00000
  S3 S 0.19994 0.19880 0.40334 1.00000
  S4 S 0.60328 0.59666 0.19880 1.00000
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