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Ho2ZnGe3

Alexandria ALEX

Alex-ID: agm005887285 · Space group: Pnma (#62)

Basic Information

Formula
Ho2ZnGe3
Alex-ID
agm005887285
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
499.78
ų
Cell a
4.1956
Å
Cell b
6.6866
Å
Cell c
17.8147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ZnGe3
Ho
8.00 · 33.3%
Zn
4.00 · 16.7%
Ge
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.6375
eV/atom
Corrected total energy
-112.4491
eV
Raw total energy
-112.4491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
4.4587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2334_spg62

Decomposition

HoZnGe Ho3Ge5 Ho4Zn5Ge6

Computed at

2023-08-25 12:45:55.647396

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: agm005887285).

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 agm005887285
data_agm005887285
_cell_length_a     4.19558
_cell_length_b     6.68661
_cell_length_c     17.81472
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       499.77726
_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 0.68891 0.58344 1.00000
  Ho2 Ho 0.75000 0.81109 0.08344 1.00000
  Ho3 Ho 0.25000 0.18891 0.91656 1.00000
  Ho4 Ho 0.75000 0.31109 0.41656 1.00000
  Ho5 Ho 0.25000 0.69237 0.79817 1.00000
  Ho6 Ho 0.75000 0.80763 0.29817 1.00000
  Ho7 Ho 0.25000 0.19237 0.70183 1.00000
  Ho8 Ho 0.75000 0.30763 0.20183 1.00000
  Zn1 Zn 0.25000 0.94770 0.43939 1.00000
  Zn2 Zn 0.75000 0.55230 0.93939 1.00000
  Zn3 Zn 0.25000 0.44770 0.06061 1.00000
  Zn4 Zn 0.75000 0.05230 0.56061 1.00000
  Ge1 Ge 0.25000 0.75785 0.96485 1.00000
  Ge2 Ge 0.75000 0.74215 0.46485 1.00000
  Ge3 Ge 0.25000 0.25785 0.53515 1.00000
  Ge4 Ge 0.75000 0.24215 0.03515 1.00000
  Ge5 Ge 0.25000 0.00457 0.17619 1.00000
  Ge6 Ge 0.75000 0.49543 0.67619 1.00000
  Ge7 Ge 0.25000 0.50457 0.32381 1.00000
  Ge8 Ge 0.75000 0.99543 0.82381 1.00000
  Ge9 Ge 0.25000 0.62293 0.18765 1.00000
  Ge10 Ge 0.75000 0.87707 0.68765 1.00000
  Ge11 Ge 0.25000 0.12293 0.31235 1.00000
  Ge12 Ge 0.75000 0.37707 0.81235 1.00000
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