Navigation

HEAS Data Platform · Materials Science Database

Pr2DyHo4Mg

Alexandria ALEX

Alex-ID: agm004864310 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr2DyHo4Mg
Alex-ID
agm004864310
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
252.28
ų
Cell a
4.9775
Å
Cell b
4.9884
Å
Cell c
11.3189
Å
α angle
63.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2DyHo4Mg
Pr
2.00 · 25.0%
Dy
1.00 · 12.5%
Ho
4.00 · 50.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
0.0348
eV/atom
Corrected total energy
-33.8017
eV
Raw total energy
-33.8017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5276
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

PrDyHo4 PrMg

Computed at

2022-07-17 03:47:00.204330

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: agm004864310).

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 agm004864310
data_agm004864310
_cell_length_a     4.97747
_cell_length_b     4.98837
_cell_length_c     11.31887
_cell_angle_alpha  63.85142
_cell_angle_beta   89.99960
_cell_angle_gamma  89.99966
_cell_volume       252.27822
_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 0.00000 1.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.49999 0.50000 1.00000
  Ho1 Ho 0.00000 0.74935 0.75064 1.00000
  Ho2 Ho 1.00000 0.25065 0.24936 1.00000
  Ho3 Ho 0.50000 0.75038 0.24950 1.00000
  Ho4 Ho 0.50000 0.24962 0.75050 1.00000
  Mg1 Mg 0.50000 0.50000 1.00000 1.00000
Get direct link