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Ho6HgPd5

Alexandria ALEX

Alex-ID: agm006113031 · Space group: Immm (#71)

Basic Information

Formula
Ho6HgPd5
Alex-ID
agm006113031
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
263.73
ų
Cell a
4.9901
Å
Cell b
7.0799
Å
Cell c
8.6357
Å
α angle
114.20
°
β angle
106.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6HgPd5
Ho
6.00 · 50.0%
Pd
5.00 · 41.7%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.8168
eV/atom
Corrected total energy
-63.5978
eV
Raw total energy
-63.5978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
8.0215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

HoHg HoPd

Computed at

2023-09-03 00:02:07.619064

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: agm006113031).

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 agm006113031
data_agm006113031
_cell_length_a     4.99013
_cell_length_b     7.07989
_cell_length_c     8.63570
_cell_angle_alpha  114.20155
_cell_angle_beta   106.92338
_cell_angle_gamma  89.99955
_cell_volume       263.72846
_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 0.82978 0.57473 0.65946 1.00000
  Ho2 Ho 0.82979 0.08474 0.65948 1.00000
  Ho3 Ho 0.50000 0.73965 0.99998 1.00000
  Ho4 Ho 0.50000 0.26035 0.00002 1.00000
  Ho5 Ho 0.17021 0.91526 0.34052 1.00000
  Ho6 Ho 0.17022 0.42527 0.34054 1.00000
  Pd1 Pd 0.66349 0.16345 0.32703 1.00000
  Pd2 Pd 0.33221 0.33207 0.66428 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.66779 0.66793 0.33572 1.00000
  Pd5 Pd 0.33651 0.83655 0.67297 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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