Navigation

HEAS Data Platform · Materials Science Database

Pr3Ho8Er3

Alexandria ALEX

Alex-ID: agm005693802 · Space group: Immm (#71)

Basic Information

Formula
Pr3Ho8Er3
Alex-ID
agm005693802
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
456.72
ų
Cell a
5.6421
Å
Cell b
9.6624
Å
Cell c
9.6624
Å
α angle
101.94
°
β angle
73.04
°
γ angle
73.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ho8Er3
Pr
3.00 · 21.4%
Ho
8.00 · 57.1%
Er
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
0.1088
eV/atom
Corrected total energy
-63.1457
eV
Raw total energy
-63.1457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
22.6884
Total magnetisation
-0.0296
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Ho7Er2 PrHo8 PrHoEr

Computed at

2023-06-29 10:53:01.638821

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: agm005693802).

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 agm005693802
data_agm005693802
_cell_length_a     5.64214
_cell_length_b     9.66241
_cell_length_c     9.66240
_cell_angle_alpha  101.93666
_cell_angle_beta   73.03570
_cell_angle_gamma  73.03571
_cell_volume       456.71745
_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 0.00000 0.00000 1.00000
  Pr2 Pr 1.00000 0.81663 0.18337 1.00000
  Pr3 Pr 0.00000 0.18337 0.81663 1.00000
  Ho1 Ho 0.66055 0.11903 0.55918 1.00000
  Ho2 Ho 0.33945 0.88097 0.44082 1.00000
  Ho3 Ho 0.66055 0.55918 0.11903 1.00000
  Ho4 Ho 0.33945 0.44082 0.88097 1.00000
  Ho5 Ho 0.84247 0.76017 0.55582 1.00000
  Ho6 Ho 0.15753 0.23983 0.44418 1.00000
  Ho7 Ho 0.84247 0.55582 0.76017 1.00000
  Ho8 Ho 0.15753 0.44418 0.23983 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.79496 0.20481 0.20481 1.00000
  Er3 Er 0.20504 0.79519 0.79519 1.00000
Get direct link