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PrHoEr

Alexandria ALEX

Alex-ID: agm005581920 · Space group: C2/m (#12)

Basic Information

Formula
PrHoEr
Alex-ID
agm005581920
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.69
ų
Cell a
6.1918
Å
Cell b
3.5955
Å
Cell c
10.7308
Å
α angle
120.15
°
β angle
90.10
°
γ angle
73.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHoEr
Pr
2.00 · 33.3%
Ho
2.00 · 33.3%
Er
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
0.0228
eV/atom
Corrected total energy
-27.7136
eV
Raw total energy
-27.7136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
7.7549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9204_spg12

Decomposition

PrHoEr

Computed at

2023-06-19 12:18:38.377479

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: agm005581920).

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 agm005581920
data_agm005581920
_cell_length_a     6.19185
_cell_length_b     3.59554
_cell_length_c     10.73083
_cell_angle_alpha  120.15297
_cell_angle_beta   90.09696
_cell_angle_gamma  73.14755
_cell_volume       194.69008
_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 0.93697 0.92657 0.01694 1.00000
  Pr2 Pr 0.43813 0.92507 0.51638 1.00000
  Ho1 Ho 0.93518 0.92519 0.68205 1.00000
  Ho2 Ho 0.43995 0.92645 0.85126 1.00000
  Er1 Er 0.43456 0.92681 0.18302 1.00000
  Er2 Er 0.94057 0.92484 0.35029 1.00000
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