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Pr2Dy2HoTm2

Alexandria ALEX

Alex-ID: agm011663122 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Dy2HoTm2
Alex-ID
agm011663122
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.71
ų
Cell a
8.6099
Å
Cell b
8.6099
Å
Cell c
8.7238
Å
α angle
61.89
°
β angle
61.89
°
γ angle
23.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy2HoTm2
Pr
2.00 · 28.6%
Dy
2.00 · 28.6%
Ho
1.00 · 14.3%
Tm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
0.0463
eV/atom
Corrected total energy
-31.9729
eV
Raw total energy
-31.9729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_146_spg2

Decomposition

HoTm5 PrDy5 PrDyHo4 Pr

Computed at

2024-05-10 12:20:42.110179

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: agm011663122).

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 agm011663122
data_agm011663122
_cell_length_a     8.60991
_cell_length_b     8.60991
_cell_length_c     8.72383
_cell_angle_alpha  61.88741
_cell_angle_beta   61.88741
_cell_angle_gamma  23.68705
_cell_volume       227.71280
_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 0.29590 0.29590 0.28783 1.00000
  Pr2 Pr 0.70410 0.70410 0.71217 1.00000
  Dy1 Dy 0.36524 0.36524 0.82844 1.00000
  Dy2 Dy 0.63476 0.63476 0.17156 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.92956 0.92956 0.43073 1.00000
  Tm2 Tm 0.07044 0.07044 0.56927 1.00000
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