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Pr3Y4Ho

Alexandria ALEX

Alex-ID: agm005908062 · Space group: Immm (#71)

Basic Information

Formula
Pr3Y4Ho
Alex-ID
agm005908062
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
272.17
ų
Cell a
3.5044
Å
Cell b
9.0117
Å
Cell c
9.0117
Å
α angle
81.73
°
β angle
78.79
°
γ angle
78.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Y4Ho
Pr
3.00 · 37.5%
Y
4.00 · 50.0%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1385
eV/atom
Formation energy
0.1307
eV/atom
Corrected total energy
-43.7371
eV
Raw total energy
-43.7371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
12.9248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_380_spg71

Decomposition

PrYHo Pr PrY2

Computed at

2023-10-08 07:26:04.154110

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: agm005908062).

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 agm005908062
data_agm005908062
_cell_length_a     3.50440
_cell_length_b     9.01174
_cell_length_c     9.01174
_cell_angle_alpha  81.73244
_cell_angle_beta   78.78829
_cell_angle_gamma  78.78828
_cell_volume       272.17161
_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 0.75734 0.24266 0.24266 1.00000
  Pr2 Pr 0.24266 0.75734 0.75734 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.63395 0.11189 0.62021 1.00000
  Y2 Y 0.36605 0.88811 0.37979 1.00000
  Y3 Y 0.36605 0.37979 0.88811 1.00000
  Y4 Y 0.63395 0.62021 0.11189 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
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