Navigation

HEAS Data Platform · Materials Science Database

Pr5Y2HoTh

Alexandria ALEX

Alex-ID: agm005154166 · Space group: Cmcm (#63)

Basic Information

Formula
Pr5Y2HoTh
Alex-ID
agm005154166
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
637.11
ų
Cell a
5.4635
Å
Cell b
11.2631
Å
Cell c
10.6722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Y2HoTh
Pr
10.00 · 55.6%
Y
4.00 · 22.2%
Ho
2.00 · 11.1%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
0.1393
eV/atom
Corrected total energy
-95.1855
eV
Raw total energy
-95.1855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
26.0698
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

PrY2 Pr HoTh

Computed at

2023-01-26 02:05:53.377861

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: agm005154166).

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 agm005154166
data_agm005154166
_cell_length_a     5.46348
_cell_length_b     11.26312
_cell_length_c     10.67219
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.03642
_cell_volume       637.11437
_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 0.37463 0.74926 0.00831 1.00000
  Pr2 Pr 0.72195 0.44391 0.81559 1.00000
  Pr3 Pr 0.49992 0.99983 0.75832 1.00000
  Pr4 Pr 0.27801 0.55603 0.70075 1.00000
  Pr5 Pr 0.00166 0.00333 0.50818 1.00000
  Pr6 Pr 0.62537 0.25074 0.50831 1.00000
  Pr7 Pr 0.27805 0.55609 0.31559 1.00000
  Pr8 Pr 0.50008 0.00017 0.25832 1.00000
  Pr9 Pr 0.72199 0.44397 0.20075 1.00000
  Pr10 Pr 0.99834 0.99667 0.00818 1.00000
  Y1 Y 0.88704 0.77407 0.75404 1.00000
  Y2 Y 0.11289 0.22579 0.76244 1.00000
  Y3 Y 0.11296 0.22593 0.25404 1.00000
  Y4 Y 0.88711 0.77421 0.26244 1.00000
  Ho1 Ho 0.60223 0.20447 0.00816 1.00000
  Ho2 Ho 0.39777 0.79553 0.50816 1.00000
  Th1 Th 0.78670 0.57340 0.50819 1.00000
  Th2 Th 0.21330 0.42660 0.00819 1.00000
Get direct link