Navigation

HEAS Data Platform · Materials Science Database

PrDyHo2Tm5

Alexandria ALEX

Alex-ID: agm005148172 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PrDyHo2Tm5
Alex-ID
agm005148172
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
572.48
ų
Cell a
5.5585
Å
Cell b
10.2095
Å
Cell c
10.4838
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDyHo2Tm5
Pr
2.00 · 11.1%
Dy
2.00 · 11.1%
Ho
4.00 · 22.2%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
0.1673
eV/atom
Corrected total energy
-78.7932
eV
Raw total energy
-78.7932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
28.3873
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

HoTm5 PrDy5 PrDyHo4 Pr

Computed at

2023-01-19 13:54:34.585894

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: agm005148172).

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 agm005148172
data_agm005148172
_cell_length_a     5.55845
_cell_length_b     10.20952
_cell_length_c     10.48380
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.79635
_cell_volume       572.47883
_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 0.58299 0.16597 0.95150 1.00000
  Pr2 Pr 0.41701 0.83403 0.45150 1.00000
  Dy1 Dy 0.79962 0.59924 0.51252 1.00000
  Dy2 Dy 0.20038 0.40076 0.01252 1.00000
  Ho1 Ho 0.88720 0.77440 0.81908 1.00000
  Ho2 Ho 0.11121 0.22243 0.73392 1.00000
  Ho3 Ho 0.11280 0.22560 0.31908 1.00000
  Ho4 Ho 0.88879 0.77757 0.23392 1.00000
  Tm1 Tm 0.38760 0.77520 0.02196 1.00000
  Tm2 Tm 0.71900 0.43799 0.81244 1.00000
  Tm3 Tm 0.47844 0.95689 0.73585 1.00000
  Tm4 Tm 0.29864 0.59728 0.71109 1.00000
  Tm5 Tm 0.98220 0.96439 0.52561 1.00000
  Tm6 Tm 0.61240 0.22480 0.52196 1.00000
  Tm7 Tm 0.28100 0.56201 0.31244 1.00000
  Tm8 Tm 0.52156 0.04311 0.23585 1.00000
  Tm9 Tm 0.70136 0.40272 0.21109 1.00000
  Tm10 Tm 0.01780 0.03561 0.02561 1.00000
Get direct link