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Pr3Y(HoSe3)2

Alexandria ALEX

Alex-ID: agm044018015 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Y(HoSe3)2
Alex-ID
agm044018015
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.16
ų
Cell a
9.2922
Å
Cell b
9.2922
Å
Cell c
8.4245
Å
α angle
77.65
°
β angle
102.35
°
γ angle
154.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Y(HoSe3)2
Pr
3.00 · 25.0%
Y
1.00 · 8.3%
Ho
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.7914
eV/atom
Corrected total energy
-72.4120
eV
Raw total energy
-72.4119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0540
eV
DOS at Fermi level
6.4284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Pr2Ho3Se5 PrY4Se5 Pr4YSe5

Computed at

2025-01-25 04:19:52

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: agm044018015).

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 agm044018015
data_agm044018015
_cell_length_a     9.29218
_cell_length_b     9.29218
_cell_length_c     8.42455
_cell_angle_alpha  77.64717
_cell_angle_beta   102.35283
_cell_angle_gamma  154.35432
_cell_volume       307.15742
_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 0.00000 1.00000
  Pr2 Pr 0.16272 0.83728 0.83700 1.00000
  Pr3 Pr 0.83728 0.16272 0.16300 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.83180 0.16820 0.66808 1.00000
  Ho2 Ho 0.16820 0.83180 0.33192 1.00000
  Se1 Se 0.33317 0.66683 0.42780 1.00000
  Se2 Se 0.66900 0.33100 0.09948 1.00000
  Se3 Se 0.66683 0.33317 0.57220 1.00000
  Se4 Se 0.00720 0.99280 0.26519 1.00000
  Se5 Se 0.99280 0.00720 0.73481 1.00000
  Se6 Se 0.33100 0.66900 0.90052 1.00000
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