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PrNd2(DySe2)3

Alexandria ALEX

Alex-ID: agm026488367 · Space group: C2/m (#12)

Basic Information

Formula
PrNd2(DySe2)3
Alex-ID
agm026488367
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.45
ų
Cell a
9.2708
Å
Cell b
9.2708
Å
Cell c
8.3936
Å
α angle
77.69
°
β angle
102.31
°
γ angle
154.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd2(DySe2)3
Pr
1.00 · 8.3%
Nd
2.00 · 16.7%
Dy
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.7935
eV/atom
Corrected total energy
-70.6059
eV
Raw total energy
-70.6059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
6.5426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Pr2Dy3Se5 NdDy4Se5 Nd4DySe5

Computed at

2025-01-03 11:34:20

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: agm026488367).

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 agm026488367
data_agm026488367
_cell_length_a     9.27084
_cell_length_b     9.27084
_cell_length_c     8.39361
_cell_angle_alpha  77.69498
_cell_angle_beta   102.30502
_cell_angle_gamma  154.28458
_cell_volume       305.45412
_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 0.50000 1.00000
  Nd1 Nd 0.16327 0.83673 0.33669 1.00000
  Nd2 Nd 0.83673 0.16327 0.66331 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.83174 0.16826 0.16789 1.00000
  Dy3 Dy 0.16826 0.83174 0.83211 1.00000
  Se1 Se 0.66930 0.33070 0.59612 1.00000
  Se2 Se 0.33400 0.66600 0.92528 1.00000
  Se3 Se 0.33070 0.66930 0.40388 1.00000
  Se4 Se 0.00585 0.99415 0.76507 1.00000
  Se5 Se 0.99415 0.00585 0.23493 1.00000
  Se6 Se 0.66600 0.33400 0.07472 1.00000
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