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Ho3(HfGe2)2

Alexandria ALEX

Alex-ID: agm028831719 · Space group: P2_1/c (#14)

Basic Information

Formula
Ho3(HfGe2)2
Alex-ID
agm028831719
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
386.88
ų
Cell a
7.3570
Å
Cell b
7.4996
Å
Cell c
7.5131
Å
α angle
90.00
°
β angle
111.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(HfGe2)2
Ho
6.00 · 33.3%
Hf
4.00 · 22.2%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.7901
eV/atom
Corrected total energy
-118.4456
eV
Raw total energy
-118.4456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1855_spg14

Decomposition

Ho2Hf3Ge4 Ho4Ge3 HoGe

Computed at

2025-03-11 05:31:36

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: agm028831719).

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 agm028831719
data_agm028831719
_cell_length_a     7.35697
_cell_length_b     7.49963
_cell_length_c     7.51306
_cell_angle_alpha  90.00000
_cell_angle_beta   111.04592
_cell_angle_gamma  90.00000
_cell_volume       386.87748
_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 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.43647 0.82569 0.30805 1.00000
  Ho4 Ho 0.06353 0.32569 0.69195 1.00000
  Ho5 Ho 0.56353 0.17431 0.69195 1.00000
  Ho6 Ho 0.93647 0.67431 0.30805 1.00000
  Hf1 Hf 0.25888 0.32792 0.25334 1.00000
  Hf2 Hf 0.24112 0.82792 0.74666 1.00000
  Hf3 Hf 0.74112 0.67208 0.74666 1.00000
  Hf4 Hf 0.75888 0.17208 0.25334 1.00000
  Ge1 Ge 0.66112 0.45907 0.42385 1.00000
  Ge2 Ge 0.83888 0.95907 0.57615 1.00000
  Ge3 Ge 0.33888 0.54093 0.57615 1.00000
  Ge4 Ge 0.16112 0.04093 0.42385 1.00000
  Ge5 Ge 0.36839 0.13066 0.99304 1.00000
  Ge6 Ge 0.13161 0.63066 0.00696 1.00000
  Ge7 Ge 0.63161 0.86934 0.00696 1.00000
  Ge8 Ge 0.86839 0.36934 0.99304 1.00000
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