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Ho4GeI6

Alexandria ALEX

Alex-ID: agm013125843 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ho4GeI6
Alex-ID
agm013125843
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
876.03
ų
Cell a
4.2353
Å
Cell b
14.1393
Å
Cell c
14.6286
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4GeI6
Ho
8.00 · 36.4%
Ge
2.00 · 9.1%
I
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2563
eV/atom
Corrected total energy
-92.1039
eV
Raw total energy
-92.1039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
9.8768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_139_spg55

Decomposition

Ho4GeI6

Computed at

2024-10-12 20:10:02.683328

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: agm013125843).

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 agm013125843
data_agm013125843
_cell_length_a     4.23534
_cell_length_b     14.13934
_cell_length_c     14.62859
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       876.03213
_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 0.12570 0.85500 1.00000
  Ho2 Ho 0.00000 0.87430 0.14500 1.00000
  Ho3 Ho 0.00000 0.62570 0.64500 1.00000
  Ho4 Ho 0.00000 0.37430 0.35500 1.00000
  Ho5 Ho 0.50000 0.10196 0.08259 1.00000
  Ho6 Ho 0.50000 0.89804 0.91741 1.00000
  Ho7 Ho 0.50000 0.60196 0.41741 1.00000
  Ho8 Ho 0.50000 0.39804 0.58259 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.50000 1.00000
  I1 I 0.00000 0.26915 0.68369 1.00000
  I2 I 0.00000 0.73085 0.31631 1.00000
  I3 I 0.00000 0.76915 0.81631 1.00000
  I4 I 0.00000 0.23085 0.18369 1.00000
  I5 I 0.50000 0.26174 0.93417 1.00000
  I6 I 0.50000 0.73826 0.06583 1.00000
  I7 I 0.50000 0.76174 0.56583 1.00000
  I8 I 0.50000 0.23826 0.43417 1.00000
  I9 I 0.50000 0.02075 0.73941 1.00000
  I10 I 0.50000 0.97925 0.26059 1.00000
  I11 I 0.50000 0.52075 0.76059 1.00000
  I12 I 0.50000 0.47925 0.23941 1.00000
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