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PrNd2HoSe5

Alexandria ALEX

Alex-ID: agm005173591 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PrNd2HoSe5
Alex-ID
agm005173591
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
290.23
ų
Cell a
5.1263
Å
Cell b
5.1263
Å
Cell c
11.0441
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd2HoSe5
Pr
1.00 · 11.1%
Nd
2.00 · 22.2%
Ho
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.5864
eV/atom
Formation energy
-1.2949
eV/atom
Corrected total energy
-48.0141
eV
Raw total energy
-48.0141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
5.6141
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

ABC2D5_388_spg123

Decomposition

Ho3Se4 Pr2(NdSe2)3 Nd5Se6 Ho2Se3

Computed at

2023-01-19 13:54:23.482072

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: agm005173591).

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 agm005173591
data_agm005173591
_cell_length_a     5.12633
_cell_length_b     5.12633
_cell_length_c     11.04406
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.23030
_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
  Nd1 Nd 0.50000 0.50000 0.33114 1.00000
  Nd2 Nd 0.50000 0.50000 0.66886 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.74799 1.00000
  Se4 Se 0.00000 0.00000 0.25201 1.00000
  Se5 Se 0.50000 0.50000 0.00000 1.00000
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