Navigation

HEAS Data Platform · Materials Science Database

Pr(Ho3Co)2

Alexandria ALEX

Alex-ID: agm005706969 · Space group: Immm (#71)

Basic Information

Formula
Pr(Ho3Co)2
Alex-ID
agm005706969
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
471.59
ų
Cell a
8.5009
Å
Cell b
8.5009
Å
Cell c
8.5009
Å
α angle
108.16
°
β angle
107.40
°
γ angle
112.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Ho3Co)2
Pr
2.00 · 11.1%
Ho
12.00 · 66.7%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
-0.0480
eV/atom
Corrected total energy
-93.8689
eV
Raw total energy
-93.8689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
21.5793
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Ho3Co Pr

Computed at

2023-07-06 21:39:55.519288

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: agm005706969).

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 agm005706969
data_agm005706969
_cell_length_a     8.50087
_cell_length_b     8.50087
_cell_length_c     8.50087
_cell_angle_alpha  108.15603
_cell_angle_beta   107.40400
_cell_angle_gamma  112.91012
_cell_volume       471.59356
_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 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.47935 0.29125 0.18810 1.00000
  Ho2 Ho 0.52065 0.70875 0.81190 1.00000
  Ho3 Ho 0.89684 0.70875 0.18810 1.00000
  Ho4 Ho 0.10316 0.29125 0.81190 1.00000
  Ho5 Ho 0.22252 0.76628 0.98880 1.00000
  Ho6 Ho 0.77748 0.23372 0.01120 1.00000
  Ho7 Ho 0.77748 0.76628 0.54376 1.00000
  Ho8 Ho 0.22252 0.23372 0.45624 1.00000
  Ho9 Ho 0.31442 0.99661 0.68219 1.00000
  Ho10 Ho 0.68558 0.00339 0.31781 1.00000
  Ho11 Ho 0.68558 0.36777 0.68219 1.00000
  Ho12 Ho 0.31442 0.63223 0.31781 1.00000
  Co1 Co 0.50000 0.38783 0.88783 1.00000
  Co2 Co 0.50000 0.61217 0.11217 1.00000
  Co3 Co 0.33815 1.00000 0.33815 1.00000
  Co4 Co 0.66185 0.00000 0.66185 1.00000
Get direct link