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HoV(H4Pd)2

Alexandria ALEX

Alex-ID: agm007400564 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
HoV(H4Pd)2
Alex-ID
agm007400564
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.59
ų
Cell a
5.0664
Å
Cell b
6.0934
Å
Cell c
4.4655
Å
α angle
111.37
°
β angle
116.35
°
γ angle
102.46
°

Composition

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

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
-0.2544
eV/atom
Corrected total energy
-53.0532
eV
Raw total energy
-53.0532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
4.0977
Total magnetisation
1.6723
μB

Additional Information

Prototype ID

ABC2D8_305_spg12

Decomposition

HoH4Pd3 VH2 HoH3 HoH11

Computed at

2024-03-16 06:58:00.630743

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: agm007400564).

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 agm007400564
data_agm007400564
_cell_length_a     5.06642
_cell_length_b     6.09339
_cell_length_c     4.46549
_cell_angle_alpha  111.37479
_cell_angle_beta   116.35186
_cell_angle_gamma  102.45833
_cell_volume       102.58930
_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 0.50000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  H1 H 0.12160 0.85941 0.50688 1.00000
  H2 H 0.87493 0.13644 0.01935 1.00000
  H3 H 0.87840 0.14059 0.49312 1.00000
  H4 H 0.52947 0.29108 0.38360 1.00000
  H5 H 0.47053 0.70892 0.61640 1.00000
  H6 H 0.52980 0.29117 0.93655 1.00000
  H7 H 0.47020 0.70883 0.06345 1.00000
  H8 H 0.12507 0.86356 0.98065 1.00000
  Pd1 Pd 0.20981 0.16949 0.43900 1.00000
  Pd2 Pd 0.79019 0.83051 0.56100 1.00000
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