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Ho2InPd4

Alexandria ALEX

Alex-ID: agm006017429 · Space group: C2/m (#12)

Basic Information

Formula
Ho2InPd4
Alex-ID
agm006017429
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.81
ų
Cell a
4.6450
Å
Cell b
4.6456
Å
Cell c
7.5339
Å
α angle
85.38
°
β angle
85.38
°
γ angle
65.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2InPd4
Ho
2.00 · 28.6%
In
1.00 · 14.3%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-0.7063
eV/atom
Corrected total energy
-37.6423
eV
Raw total energy
-37.6423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2878_spg12

Decomposition

HoPd3 HoInPd2 Ho3Pd5

Computed at

2023-10-19 17:03:11

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: agm006017429).

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 agm006017429
data_agm006017429
_cell_length_a     4.64501
_cell_length_b     4.64558
_cell_length_c     7.53387
_cell_angle_alpha  85.38059
_cell_angle_beta   85.38267
_cell_angle_gamma  65.11664
_cell_volume       146.80507
_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
  Ho1 Ho 0.70785 0.70795 0.71017 1.00000
  Ho2 Ho 0.29215 0.29205 0.28983 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.91418 0.91402 0.35867 1.00000
  Pd2 Pd 0.08582 0.08598 0.64133 1.00000
  Pd3 Pd 0.64806 0.64802 0.10923 1.00000
  Pd4 Pd 0.35194 0.35198 0.89077 1.00000
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