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Ho8Cu(HgOs)3

Alexandria ALEX

Alex-ID: agm042052293 · Space group: Amm2 (#38)

Basic Information

Formula
Ho8Cu(HgOs)3
Alex-ID
agm042052293
Elements
4
Sites
15
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
355.74
ų
Cell a
8.2362
Å
Cell b
8.2362
Å
Cell c
6.9013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Cu(HgOs)3
Ho
8.00 · 53.3%
Cu
1.00 · 6.7%
Hg
3.00 · 20.0%
Os
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.3324
eV/atom
Corrected total energy
-80.5458
eV
Raw total energy
-80.5458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_309_spg38

Decomposition

Ho8CuHg4Os3 Ho6Cu2Hg3Os Ho5HgOs2 HoOs2

Computed at

2025-03-18 11:33:23

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: agm042052293).

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 agm042052293
data_agm042052293
_cell_length_a     8.23621
_cell_length_b     8.23621
_cell_length_c     6.90126
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.54553
_cell_volume       355.74069
_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 0.79918 0.70218 0.75448 1.00000
  Ho2 Ho 0.02683 0.48545 0.24586 1.00000
  Ho3 Ho 0.29782 0.20082 0.75448 1.00000
  Ho4 Ho 0.51455 0.97317 0.24586 1.00000
  Ho5 Ho 0.79918 0.70218 0.24552 1.00000
  Ho6 Ho 0.51455 0.97317 0.75414 1.00000
  Ho7 Ho 0.29782 0.20082 0.24552 1.00000
  Ho8 Ho 0.02683 0.48545 0.75414 1.00000
  Cu1 Cu 0.66273 0.33727 0.50000 1.00000
  Hg1 Hg 0.90990 0.09010 0.00000 1.00000
  Hg2 Hg 0.90521 0.09479 0.50000 1.00000
  Hg3 Hg 0.41362 0.58638 0.50000 1.00000
  Os1 Os 0.15769 0.84231 0.50000 1.00000
  Os2 Os 0.15908 0.84092 0.00000 1.00000
  Os3 Os 0.66055 0.33945 0.00000 1.00000
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