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Ho2GeHPd

Alexandria ALEX

Alex-ID: agm007183391 · Space group: P2_1/m (#11)

Basic Information

Formula
Ho2GeHPd
Alex-ID
agm007183391
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
183.23
ų
Cell a
4.1902
Å
Cell b
5.9670
Å
Cell c
7.8841
Å
α angle
68.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2GeHPd
Ho
4.00 · 40.0%
Ge
2.00 · 20.0%
H
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
-0.8238
eV/atom
Corrected total energy
-52.6522
eV
Raw total energy
-52.6522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_127_spg11

Decomposition

HoH2 Ho4Ge3 HoPd HoGePd

Computed at

2024-03-06 02:06:52.242889

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: agm007183391).

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 agm007183391
data_agm007183391
_cell_length_a     4.19020
_cell_length_b     5.96702
_cell_length_c     7.88411
_cell_angle_alpha  68.35829
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.23076
_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 0.25000 0.29204 0.91015 1.00000
  Ho2 Ho 0.25000 0.29361 0.44035 1.00000
  Ho3 Ho 0.75000 0.70796 0.08985 1.00000
  Ho4 Ho 0.75000 0.70639 0.55965 1.00000
  Ge1 Ge 0.75000 0.16465 0.20429 1.00000
  Ge2 Ge 0.25000 0.83535 0.79571 1.00000
  H1 H 0.75000 0.48522 0.39164 1.00000
  H2 H 0.25000 0.51478 0.60836 1.00000
  Pd1 Pd 0.75000 0.11296 0.72950 1.00000
  Pd2 Pd 0.25000 0.88704 0.27050 1.00000
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