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HoCo(H4Os)2

Alexandria ALEX

Alex-ID: agm007167111 · Space group: P-3 (#147)

Basic Information

Formula
HoCo(H4Os)2
Alex-ID
agm007167111
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
95.10
ų
Cell a
4.3832
Å
Cell b
4.3846
Å
Cell c
5.7101
Å
α angle
89.86
°
β angle
89.88
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCo(H4Os)2
Ho
1.00 · 8.3%
Co
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1975
eV/atom
Formation energy
-0.1072
eV/atom
Corrected total energy
-61.3658
eV
Raw total energy
-61.3658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2145
eV
DOS at Fermi level
2.7727
Total magnetisation
0.5657
μB

Additional Information

Prototype ID

ABC2D8_1098_spg12

Decomposition

HoCoH6 Os H2

Computed at

2024-03-05 21:01:47.945211

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: agm007167111).

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 agm007167111
data_agm007167111
_cell_length_a     4.38319
_cell_length_b     4.38458
_cell_length_c     5.71011
_cell_angle_alpha  89.86422
_cell_angle_beta   89.88361
_cell_angle_gamma  60.06811
_cell_volume       95.10200
_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 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.66763 0.66644 0.57015 1.00000
  H2 H 0.06903 0.64826 0.82080 1.00000
  H3 H 0.33237 0.33356 0.42985 1.00000
  H4 H 0.64822 0.28344 0.82043 1.00000
  H5 H 0.35178 0.71656 0.17957 1.00000
  H6 H 0.28368 0.06881 0.82003 1.00000
  H7 H 0.71632 0.93119 0.17997 1.00000
  H8 H 0.93097 0.35174 0.17920 1.00000
  Os1 Os 0.66651 0.66693 0.86011 1.00000
  Os2 Os 0.33349 0.33307 0.13989 1.00000
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