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La3(Ho2Pd)2

Alexandria ALEX

Alex-ID: agm012017381 · Space group: C2/m (#12)

Basic Information

Formula
La3(Ho2Pd)2
Alex-ID
agm012017381
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.96
ų
Cell a
8.6977
Å
Cell b
8.6977
Å
Cell c
9.2698
Å
α angle
68.21
°
β angle
68.21
°
γ angle
24.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(Ho2Pd)2
La
3.00 · 33.3%
Ho
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1127
eV/atom
Formation energy
-0.3116
eV/atom
Corrected total energy
-46.2868
eV
Raw total energy
-46.2868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
13.9087
Total magnetisation
0.4759
μB

Additional Information

Prototype ID

A2B3C4_440_spg12

Decomposition

Ho2Pd La

Computed at

2024-06-24 11:24:34.766930

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: agm012017381).

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 agm012017381
data_agm012017381
_cell_length_a     8.69775
_cell_length_b     8.69775
_cell_length_c     9.26979
_cell_angle_alpha  68.20557
_cell_angle_beta   68.20557
_cell_angle_gamma  24.98577
_cell_volume       273.95640
_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 0.06446 0.06446 0.33398 1.00000
  La2 La 0.93554 0.93554 0.66602 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.23713 0.23713 0.83680 1.00000
  Ho2 Ho 0.76287 0.76287 0.16320 1.00000
  Ho3 Ho 0.64790 0.64790 0.60040 1.00000
  Ho4 Ho 0.35210 0.35210 0.39960 1.00000
  Pd1 Pd 0.37390 0.37390 0.95763 1.00000
  Pd2 Pd 0.62610 0.62610 0.04237 1.00000
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