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Pm2Nd2Se2S3

Alexandria ALEX

Alex-ID: agm004487253 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pm2Nd2Se2S3
Alex-ID
agm004487253
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
228.21
ų
Cell a
5.5242
Å
Cell b
5.5242
Å
Cell c
8.4370
Å
α angle
109.11
°
β angle
109.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd2Se2S3
Pm
2.00 · 22.2%
Nd
2.00 · 22.2%
Se
2.00 · 22.2%
S
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2723
eV/atom
Formation energy
-1.9444
eV/atom
Corrected total energy
-55.9089
eV
Raw total energy
-53.9186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
4.9834
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C2D3_9_spg139

Decomposition

PmNd3S4 Pm4NdS5 Pm5S6 Nd2Se3

Computed at

2022-06-17 05:01:44.893437

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: agm004487253).

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 agm004487253
data_agm004487253
_cell_length_a     5.52420
_cell_length_b     5.52420
_cell_length_c     8.43704
_cell_angle_alpha  109.10968
_cell_angle_beta   109.10968
_cell_angle_gamma  90.00000
_cell_volume       228.21394
_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
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.20340 0.20340 0.40679 1.00000
  Nd2 Nd 0.79660 0.79660 0.59321 1.00000
  Se1 Se 0.60165 0.60165 0.20330 1.00000
  Se2 Se 0.39835 0.39835 0.79670 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  S3 S 0.75000 0.25000 0.50000 1.00000
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