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Pm3Nd3DySe8

Alexandria ALEX

Alex-ID: agm048435931 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm3Nd3DySe8
Alex-ID
agm048435931
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
417.43
ų
Cell a
8.3816
Å
Cell b
8.3816
Å
Cell c
8.3827
Å
α angle
60.11
°
β angle
119.89
°
γ angle
119.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd3DySe8
Pm
3.00 · 20.0%
Nd
3.00 · 20.0%
Dy
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.8711
eV/atom
Corrected total energy
-89.1642
eV
Raw total energy
-89.1642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Pm3(NdSe3)2 Nd2(DySe2)3 Pm2(DySe2)3 PmNd4Se5

Computed at

2025-01-03 11:51:09

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: agm048435931).

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 agm048435931
data_agm048435931
_cell_length_a     8.38165
_cell_length_b     8.38165
_cell_length_c     8.38275
_cell_angle_alpha  60.10688
_cell_angle_beta   119.89312
_cell_angle_gamma  119.89341
_cell_volume       417.42603
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.24907 0.75093 0.25088 1.00000
  Se2 Se 0.75093 0.24907 0.74912 1.00000
  Se3 Se 0.75339 0.24661 0.25523 1.00000
  Se4 Se 0.24661 0.75339 0.74477 1.00000
  Se5 Se 0.24478 0.24663 0.74659 1.00000
  Se6 Se 0.75522 0.75337 0.25341 1.00000
  Se7 Se 0.75337 0.75522 0.74659 1.00000
  Se8 Se 0.24663 0.24478 0.25341 1.00000
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