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PrHo2Er5Tm

Alexandria ALEX

Alex-ID: agm005148144 · Space group: I4/mcm (#140)

Basic Information

Formula
PrHo2Er5Tm
Alex-ID
agm005148144
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
578.73
ų
Cell a
8.9868
Å
Cell b
8.9868
Å
Cell c
9.5777
Å
α angle
117.98
°
β angle
117.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo2Er5Tm
Pr
2.00 · 11.1%
Ho
4.00 · 22.2%
Er
10.00 · 55.6%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3029
eV/atom
Formation energy
0.2965
eV/atom
Corrected total energy
-77.1165
eV
Raw total energy
-77.1165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
23.2401
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Er2Tm Er5Tm Ho7Er2 PrHoEr

Computed at

2023-01-19 13:54:32.029935

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: agm005148144).

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 agm005148144
data_agm005148144
_cell_length_a     8.98676
_cell_length_b     8.98676
_cell_length_c     9.57766
_cell_angle_alpha  117.97928
_cell_angle_beta   117.97928
_cell_angle_gamma  90.00000
_cell_volume       578.73432
_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 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.50000 1.00000
  Ho1 Ho 0.11114 0.38886 0.00000 1.00000
  Ho2 Ho 0.61114 0.11114 1.00000 1.00000
  Ho3 Ho 0.38886 0.88886 0.00000 1.00000
  Ho4 Ho 0.88886 0.61114 0.00000 1.00000
  Er1 Er 0.92598 0.42598 0.26052 1.00000
  Er2 Er 0.66546 0.16546 0.73948 1.00000
  Er3 Er 0.07402 0.57402 0.73948 1.00000
  Er4 Er 0.16546 0.07402 0.73948 1.00000
  Er5 Er 0.57402 0.66546 0.73948 1.00000
  Er6 Er 0.83454 0.92598 0.26052 1.00000
  Er7 Er 0.42598 0.33454 0.26052 1.00000
  Er8 Er 0.33454 0.83454 0.26052 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
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