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Ho2CrGe5Ru2

Alexandria ALEX

Alex-ID: agm043188014 · Space group: Ibam (#72)

Basic Information

Formula
Ho2CrGe5Ru2
Alex-ID
agm043188014
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
349.45
ų
Cell a
8.5139
Å
Cell b
8.5139
Å
Cell c
8.5139
Å
α angle
141.90
°
β angle
108.69
°
γ angle
83.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2CrGe5Ru2
Ho
4.00 · 20.0%
Cr
2.00 · 10.0%
Ge
10.00 · 50.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.5517
eV/atom
Corrected total energy
-131.8725
eV
Raw total energy
-131.8725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0762
eV
DOS at Fermi level
7.0833
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Ho2Ge5Ru3 Ho3Ge5 Cr3Ge Ge3Ru2

Computed at

2024-11-09 18:47:32.661559

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: agm043188014).

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 agm043188014
data_agm043188014
_cell_length_a     8.51392
_cell_length_b     8.51392
_cell_length_c     8.51392
_cell_angle_alpha  141.90376
_cell_angle_beta   108.69056
_cell_angle_gamma  83.83268
_cell_volume       349.45075
_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 0.91039 0.64100 0.26939 1.00000
  Ho2 Ho 0.37162 0.14100 0.23061 1.00000
  Ho3 Ho 0.08961 0.35900 0.73061 1.00000
  Ho4 Ho 0.62838 0.85900 0.76939 1.00000
  Cr1 Cr 0.50000 0.25000 0.75000 1.00000
  Cr2 Cr 0.50000 0.75000 0.25000 1.00000
  Ge1 Ge 0.23510 0.91412 0.32098 1.00000
  Ge2 Ge 0.59313 0.41412 0.17902 1.00000
  Ge3 Ge 0.76490 0.08588 0.67902 1.00000
  Ge4 Ge 0.40687 0.58588 0.82098 1.00000
  Ge5 Ge 0.00000 0.75000 0.75000 1.00000
  Ge6 Ge 0.00000 0.25000 0.25000 1.00000
  Ge7 Ge 0.70374 0.45374 0.75000 1.00000
  Ge8 Ge 0.29626 0.54626 0.25000 1.00000
  Ge9 Ge 0.29626 0.04626 0.75000 1.00000
  Ge10 Ge 0.70374 0.95374 0.25000 1.00000
  Ru1 Ru 0.94132 0.85119 0.09013 1.00000
  Ru2 Ru 0.76106 0.35119 0.40987 1.00000
  Ru3 Ru 0.05868 0.14881 0.90987 1.00000
  Ru4 Ru 0.23894 0.64881 0.59013 1.00000
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