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HoCr(H4Pd)2

Alexandria ALEX

Alex-ID: agm007306795 · Space group: P-1 (#2)

Basic Information

Formula
HoCr(H4Pd)2
Alex-ID
agm007306795
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.15
ų
Cell a
4.2469
Å
Cell b
4.5139
Å
Cell c
6.3684
Å
α angle
82.88
°
β angle
81.18
°
γ angle
65.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCr(H4Pd)2
Ho
1.00 · 8.3%
Cr
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1472
eV/atom
Formation energy
-0.1878
eV/atom
Corrected total energy
-52.7594
eV
Raw total energy
-52.7594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
2.0662
Total magnetisation
3.1904
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

HoH4Pd3 Ho(HPd)4 HoH11 CrH

Computed at

2025-05-27 07:00:39

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: agm007306795).

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 agm007306795
data_agm007306795
_cell_length_a     4.24689
_cell_length_b     4.51392
_cell_length_c     6.36842
_cell_angle_alpha  82.88402
_cell_angle_beta   81.18128
_cell_angle_gamma  65.06380
_cell_volume       109.15445
_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 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.93182 0.74827 0.23413 1.00000
  H2 H 0.73729 0.43265 0.07801 1.00000
  H3 H 0.27195 0.03827 0.17173 1.00000
  H4 H 0.06818 0.25173 0.76587 1.00000
  H5 H 0.26271 0.56735 0.92199 1.00000
  H6 H 0.72805 0.96173 0.82827 1.00000
  H7 H 0.60060 0.72220 0.54628 1.00000
  H8 H 0.39940 0.27780 0.45372 1.00000
  Pd1 Pd 0.66014 0.59977 0.80357 1.00000
  Pd2 Pd 0.33986 0.40023 0.19643 1.00000
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