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La2HoPd3

Alexandria ALEX

Alex-ID: agm017277628 · Space group: C2/m (#12)

Basic Information

Formula
La2HoPd3
Alex-ID
agm017277628
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.66
ų
Cell a
7.4055
Å
Cell b
7.4055
Å
Cell c
11.8384
Å
α angle
64.54
°
β angle
115.46
°
γ angle
149.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2HoPd3
La
4.00 · 33.3%
Ho
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.8491
eV/atom
Corrected total energy
-70.2133
eV
Raw total energy
-70.2133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
9.3990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4925_spg2

Decomposition

HoPd LaPd

Computed at

2025-04-15 08:01:42

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: agm017277628).

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 agm017277628
data_agm017277628
_cell_length_a     7.40547
_cell_length_b     7.40547
_cell_length_c     11.83835
_cell_angle_alpha  64.53710
_cell_angle_beta   115.46290
_cell_angle_gamma  149.53732
_cell_volume       294.66297
_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 0.04265 0.95735 0.68254 1.00000
  La2 La 0.95735 0.04265 0.31746 1.00000
  La3 La 0.29714 0.70286 0.66288 1.00000
  La4 La 0.70286 0.29714 0.33712 1.00000
  Ho1 Ho 0.63076 0.36924 0.99549 1.00000
  Ho2 Ho 0.36924 0.63076 0.00451 1.00000
  Pd1 Pd 0.94791 0.05209 0.86614 1.00000
  Pd2 Pd 0.05209 0.94791 0.13386 1.00000
  Pd3 Pd 0.38715 0.61285 0.47439 1.00000
  Pd4 Pd 0.61285 0.38715 0.52561 1.00000
  Pd5 Pd 0.27504 0.72496 0.18093 1.00000
  Pd6 Pd 0.72496 0.27504 0.81907 1.00000
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