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PrSm2HoSe5

Alexandria ALEX

Alex-ID: agm005173648 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PrSm2HoSe5
Alex-ID
agm005173648
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
290.05
ų
Cell a
5.1245
Å
Cell b
5.1245
Å
Cell c
11.0450
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2HoSe5
Pr
1.00 · 11.1%
Sm
2.00 · 22.2%
Ho
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.6374
eV/atom
Formation energy
-1.2437
eV/atom
Corrected total energy
-47.4556
eV
Raw total energy
-47.4556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0473
eV
DOS at Fermi level
5.2439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_388_spg123

Decomposition

Pr2(SmSe2)3 Sm2HoSe4 Ho3Se4

Computed at

2023-01-19 13:54:21.494104

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: agm005173648).

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 agm005173648
data_agm005173648
_cell_length_a     5.12452
_cell_length_b     5.12452
_cell_length_c     11.04499
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.04883
_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
  Sm1 Sm 0.50000 0.50000 0.33805 1.00000
  Sm2 Sm 0.50000 0.50000 0.66195 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 0.74765 1.00000
  Se4 Se 0.00000 0.00000 0.25235 1.00000
  Se5 Se 0.50000 0.50000 0.00000 1.00000
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