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Pr3(NdSe2)2

Alexandria ALEX

Alex-ID: agm005688790 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(NdSe2)2
Alex-ID
agm005688790
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.94
ų
Cell a
4.2286
Å
Cell b
7.3212
Å
Cell c
9.3536
Å
α angle
74.77
°
β angle
76.94
°
γ angle
73.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(NdSe2)2
Pr
3.00 · 33.3%
Nd
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-1.5973
eV/atom
Corrected total energy
-52.2342
eV
Raw total energy
-52.2342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Pr4NdSe5 PrNd4Se5 Nd

Computed at

2023-06-28 06:39:06.581144

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: agm005688790).

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 agm005688790
data_agm005688790
_cell_length_a     4.22855
_cell_length_b     7.32118
_cell_length_c     9.35362
_cell_angle_alpha  74.77247
_cell_angle_beta   76.93606
_cell_angle_gamma  73.21452
_cell_volume       263.93874
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.20136 0.39225 0.20503 1.00000
  Pr3 Pr 0.79864 0.60775 0.79497 1.00000
  Nd1 Nd 0.59821 0.20235 0.60123 1.00000
  Nd2 Nd 0.40179 0.79765 0.39877 1.00000
  Se1 Se 0.80138 0.09091 0.30633 1.00000
  Se2 Se 0.19862 0.90909 0.69367 1.00000
  Se3 Se 0.39783 0.30430 0.90004 1.00000
  Se4 Se 0.60217 0.69570 0.09996 1.00000
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