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NdPa4S5

Alexandria ALEX

Alex-ID: agm006132003 · Space group: I4/m (#87)

Basic Information

Formula
NdPa4S5
Alex-ID
agm006132003
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
213.77
ų
Cell a
5.5459
Å
Cell b
6.7996
Å
Cell c
6.7996
Å
α angle
80.43
°
β angle
65.93
°
γ angle
65.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPa4S5
Nd
1.00 · 10.0%
Pa
4.00 · 40.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-1.9961
eV/atom
Corrected total energy
-83.3655
eV
Raw total energy
-80.0482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9057
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

NdPa2S3 PaS

Computed at

2023-10-18 05:40:32

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: agm006132003).

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 agm006132003
data_agm006132003
_cell_length_a     5.54589
_cell_length_b     6.79956
_cell_length_c     6.79956
_cell_angle_alpha  80.42658
_cell_angle_beta   65.93248
_cell_angle_gamma  65.93249
_cell_volume       213.76524
_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 0.00125 0.00000 0.00000 1.00000
  Pa1 Pa 0.39797 0.40269 0.80334 1.00000
  Pa2 Pa 0.80066 0.80334 0.59731 1.00000
  Pa3 Pa 0.20130 0.19666 0.40269 1.00000
  Pa4 Pa 0.60399 0.59731 0.19666 1.00000
  S1 S 0.90006 0.40568 0.79614 1.00000
  S2 S 0.30573 0.79614 0.59432 1.00000
  S3 S 0.69619 0.20386 0.40568 1.00000
  S4 S 0.10187 0.59432 0.20386 1.00000
  S5 S 0.50127 0.00000 0.00000 1.00000
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