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Ho2NiGe2Pd

Alexandria ALEX

Alex-ID: agm054614830 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Ho2NiGe2Pd
Alex-ID
agm054614830
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
223.57
ų
Cell a
4.3014
Å
Cell b
6.9657
Å
Cell c
7.4617
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2NiGe2Pd
Ho
4.00 · 33.3%
Ni
2.00 · 16.7%
Ge
4.00 · 33.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.8874
eV/atom
Corrected total energy
-69.3859
eV
Raw total energy
-69.3859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
7.1300
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D2_282_spg26

Decomposition

HoNiGe HoGePd

Computed at

2024-09-30 15:50:59.184413

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: agm054614830).

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 agm054614830
data_agm054614830
_cell_length_a     4.30144
_cell_length_b     6.96565
_cell_length_c     7.46166
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.56866
_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 0.50350 0.04419 1.00000
  Ho2 Ho 0.00000 0.00350 0.95581 1.00000
  Ho3 Ho 0.50000 0.49161 0.45919 1.00000
  Ho4 Ho 0.50000 0.99161 0.54081 1.00000
  Ni1 Ni 0.00000 0.81078 0.32936 1.00000
  Ni2 Ni 0.00000 0.31078 0.67064 1.00000
  Ge1 Ge 0.00000 0.19461 0.35297 1.00000
  Ge2 Ge 0.00000 0.69461 0.64703 1.00000
  Ge3 Ge 0.50000 0.79690 0.17318 1.00000
  Ge4 Ge 0.50000 0.29690 0.82682 1.00000
  Pd1 Pd 0.50000 0.20260 0.16497 1.00000
  Pd2 Pd 0.50000 0.70260 0.83503 1.00000
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