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Ho4CoSe3

Alexandria ALEX

Alex-ID: agm006082736 · Space group: Cmmm (#65)

Basic Information

Formula
Ho4CoSe3
Alex-ID
agm006082736
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
188.35
ų
Cell a
3.9256
Å
Cell b
7.1047
Å
Cell c
7.1047
Å
α angle
108.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4CoSe3
Co
1.00 · 12.5%
Ho
4.00 · 50.0%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-1.3225
eV/atom
Corrected total energy
-46.4896
eV
Raw total energy
-46.4896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2650
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4_12_spg65

Decomposition

Ho2Co2Se Ho6CoSe5 Ho5Co2

Computed at

2023-09-23 01:59:10.912417

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: agm006082736).

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 agm006082736
data_agm006082736
_cell_length_a     3.92561
_cell_length_b     7.10470
_cell_length_c     7.10470
_cell_angle_alpha  108.09602
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.35084
_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
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.22115 0.22115 1.00000
  Ho2 Ho 0.50000 0.76625 0.23375 1.00000
  Ho3 Ho 0.00000 0.77885 0.77885 1.00000
  Ho4 Ho 0.50000 0.23375 0.76625 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.00000 1.00000
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