Navigation

HEAS Data Platform · Materials Science Database

PrDy(HoIn)2

Alexandria ALEX

Alex-ID: agm059044091 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
PrDy(HoIn)2
Alex-ID
agm059044091
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
350.65
ų
Cell a
5.2128
Å
Cell b
6.7645
Å
Cell c
9.9440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy(HoIn)2
Pr
2.00 · 16.7%
Dy
2.00 · 16.7%
Ho
4.00 · 33.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.3371
eV/atom
Corrected total energy
-52.2133
eV
Raw total energy
-52.2133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
12.0217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_288_spg26

Decomposition

Pr4DyIn3 DyHo3In2 Pr3In Dy2In

Computed at

2024-11-10 03:15:55.730256

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: agm059044091).

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 agm059044091
data_agm059044091
_cell_length_a     5.21283
_cell_length_b     6.76447
_cell_length_c     9.94400
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.64569
_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 0.00000 0.94868 0.32362 1.00000
  Pr2 Pr 0.00000 0.44868 0.67638 1.00000
  Dy1 Dy 0.50000 0.06535 0.81974 1.00000
  Dy2 Dy 0.50000 0.56535 0.18026 1.00000
  Ho1 Ho 0.00000 0.29162 0.03315 1.00000
  Ho2 Ho 0.50000 0.22764 0.46376 1.00000
  Ho3 Ho 0.00000 0.79162 0.96685 1.00000
  Ho4 Ho 0.50000 0.72764 0.53624 1.00000
  In1 In 0.50000 0.04806 0.13666 1.00000
  In2 In 0.00000 0.46413 0.34868 1.00000
  In3 In 0.50000 0.54806 0.86334 1.00000
  In4 In 0.00000 0.96413 0.65132 1.00000
Get direct link