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PrHo5Er

Alexandria ALEX

Alex-ID: agm005758261 · Space group: C2/c (#15)

Basic Information

Formula
PrHo5Er
Alex-ID
agm005758261
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
451.34
ų
Cell a
6.5040
Å
Cell b
6.5040
Å
Cell c
11.7448
Å
α angle
105.94
°
β angle
105.94
°
γ angle
95.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo5Er
Pr
2.00 · 14.3%
Ho
10.00 · 71.4%
Er
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
0.1051
eV/atom
Corrected total energy
-63.0077
eV
Raw total energy
-63.0077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
22.4994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_332_spg15

Decomposition

Ho7Er2 PrHo8 PrHoEr

Computed at

2023-07-14 23:43:21.912236

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: agm005758261).

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 agm005758261
data_agm005758261
_cell_length_a     6.50401
_cell_length_b     6.50401
_cell_length_c     11.74475
_cell_angle_alpha  105.93607
_cell_angle_beta   105.93608
_cell_angle_gamma  95.55271
_cell_volume       451.34268
_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 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.38574 0.03113 0.83295 1.00000
  Ho2 Ho 0.46796 0.76227 0.53525 1.00000
  Ho3 Ho 0.03113 0.38574 0.33295 1.00000
  Ho4 Ho 0.83320 0.16680 0.75000 1.00000
  Ho5 Ho 0.23773 0.53204 0.96475 1.00000
  Ho6 Ho 0.76227 0.46796 0.03525 1.00000
  Ho7 Ho 0.16680 0.83320 0.25000 1.00000
  Ho8 Ho 0.96887 0.61426 0.66705 1.00000
  Ho9 Ho 0.53204 0.23773 0.46475 1.00000
  Ho10 Ho 0.61426 0.96887 0.16705 1.00000
  Er1 Er 0.48981 0.51019 0.75000 1.00000
  Er2 Er 0.51019 0.48981 0.25000 1.00000
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