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PrNd2SmSe4

Alexandria ALEX

Alex-ID: agm004778377 · Space group: P2/m (#10)

Basic Information

Formula
PrNd2SmSe4
Alex-ID
agm004778377
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
213.42
ų
Cell a
4.1806
Å
Cell b
7.3263
Å
Cell c
7.3672
Å
α angle
71.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd2SmSe4
Pr
1.00 · 12.5%
Nd
2.00 · 25.0%
Sm
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-1.8264
eV/atom
Corrected total energy
-47.6258
eV
Raw total energy
-47.6258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
5.2017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

NdSm4Se5 PrNd4Se5 Pr4NdSe5

Computed at

2022-07-20 17:12:49.616585

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: agm004778377).

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 agm004778377
data_agm004778377
_cell_length_a     4.18061
_cell_length_b     7.32634
_cell_length_c     7.36720
_cell_angle_alpha  71.04928
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       213.41606
_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
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Nd1 Nd 0.00000 0.00000 1.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.75022 0.74616 1.00000
  Se2 Se 1.00000 0.24979 0.25383 1.00000
  Se3 Se 0.50000 0.74741 0.25456 1.00000
  Se4 Se 0.50000 0.25259 0.74544 1.00000
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