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HoGe2PdRh

Alexandria ALEX

Alex-ID: agm005016982 · Space group: I-4m2 (#119)

Basic Information

Formula
HoGe2PdRh
Alex-ID
agm005016982
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
89.76
ų
Cell a
4.1560
Å
Cell b
4.1560
Å
Cell c
5.9701
Å
α angle
110.37
°
β angle
110.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoGe2PdRh
Ho
1.00 · 20.0%
Ge
2.00 · 40.0%
Pd
1.00 · 20.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.7959
eV/atom
Corrected total energy
-30.3371
eV
Raw total energy
-30.3371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0652
eV
DOS at Fermi level
3.3978
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Ho(GeRh)2 Ho3(GePd)4 GePd

Computed at

2022-07-04 06:58:27.479487

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: agm005016982).

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 agm005016982
data_agm005016982
_cell_length_a     4.15604
_cell_length_b     4.15604
_cell_length_c     5.97009
_cell_angle_alpha  110.36942
_cell_angle_beta   110.36942
_cell_angle_gamma  90.00000
_cell_volume       89.76065
_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 0.00000 1.00000
  Ge1 Ge 0.61736 0.61736 0.23472 1.00000
  Ge2 Ge 0.38264 0.38264 0.76528 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
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