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LaPr2Dy4Ho

Alexandria ALEX

Alex-ID: agm004865713 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaPr2Dy4Ho
Alex-ID
agm004865713
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
266.27
ų
Cell a
5.1447
Å
Cell b
5.1131
Å
Cell c
11.3415
Å
α angle
63.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2Dy4Ho
La
1.00 · 12.5%
Pr
2.00 · 25.0%
Dy
4.00 · 50.0%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
0.0252
eV/atom
Corrected total energy
-37.2868
eV
Raw total energy
-37.2868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
11.4781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

PrDyHo4 La3Pr5 LaHo2 PrDy5

Computed at

2023-01-22 13:48:51.247689

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: agm004865713).

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 agm004865713
data_agm004865713
_cell_length_a     5.14469
_cell_length_b     5.11310
_cell_length_c     11.34149
_cell_angle_alpha  63.19041
_cell_angle_beta   90.00013
_cell_angle_gamma  90.00066
_cell_volume       266.27294
_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
  La1 La 0.50000 0.50008 0.99992 1.00000
  Pr1 Pr 1.00000 0.00012 0.99989 1.00000
  Pr2 Pr 0.50000 0.99991 0.50009 1.00000
  Dy1 Dy 1.00000 0.75396 0.74609 1.00000
  Dy2 Dy 0.00000 0.24603 0.25391 1.00000
  Dy3 Dy 0.50000 0.74629 0.25360 1.00000
  Dy4 Dy 0.50000 0.25372 0.74640 1.00000
  Ho1 Ho 1.00000 0.49990 0.50010 1.00000
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