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PrHo5Er2Tm

Alexandria ALEX

Alex-ID: agm005148142 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PrHo5Er2Tm
Alex-ID
agm005148142
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
576.98
ų
Cell a
5.5796
Å
Cell b
10.2469
Å
Cell c
10.4880
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo5Er2Tm
Pr
2.00 · 11.1%
Ho
10.00 · 55.6%
Er
4.00 · 22.2%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1717
eV/atom
Formation energy
0.1670
eV/atom
Corrected total energy
-79.5410
eV
Raw total energy
-79.5410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
29.4535
Total magnetisation
-0.0077
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

PrHo8 ErTm5 Ho7Er2 PrHoEr

Computed at

2023-01-19 13:54:37.873841

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: agm005148142).

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 agm005148142
data_agm005148142
_cell_length_a     5.57956
_cell_length_b     10.24691
_cell_length_c     10.48804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.79854
_cell_volume       576.98443
_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 0.58416 0.16833 0.95166 1.00000
  Pr2 Pr 0.41584 0.83167 0.45166 1.00000
  Ho1 Ho 0.38552 0.77105 0.02228 1.00000
  Ho2 Ho 0.71939 0.43878 0.81399 1.00000
  Ho3 Ho 0.47871 0.95742 0.73728 1.00000
  Ho4 Ho 0.29820 0.59640 0.70989 1.00000
  Ho5 Ho 0.98213 0.96426 0.52369 1.00000
  Ho6 Ho 0.61448 0.22895 0.52228 1.00000
  Ho7 Ho 0.28061 0.56122 0.31399 1.00000
  Ho8 Ho 0.52129 0.04258 0.23728 1.00000
  Ho9 Ho 0.70180 0.40360 0.20989 1.00000
  Ho10 Ho 0.01787 0.03574 0.02369 1.00000
  Er1 Er 0.88682 0.77365 0.81794 1.00000
  Er2 Er 0.11156 0.22313 0.73464 1.00000
  Er3 Er 0.11318 0.22635 0.31794 1.00000
  Er4 Er 0.88844 0.77687 0.23464 1.00000
  Tm1 Tm 0.80070 0.60141 0.51261 1.00000
  Tm2 Tm 0.19930 0.39859 0.01261 1.00000
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