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Ho3CoSe2

Alexandria ALEX

Alex-ID: agm005756964 · Space group: Immm (#71)

Basic Information

Formula
Ho3CoSe2
Alex-ID
agm005756964
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
138.90
ų
Cell a
3.8562
Å
Cell b
5.7265
Å
Cell c
7.1748
Å
α angle
113.52
°
β angle
105.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3CoSe2
Ho
3.00 · 50.0%
Co
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
-1.1472
eV/atom
Corrected total energy
-34.7236
eV
Raw total energy
-34.7236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
5.1638
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Ho2Co2Se Ho6CoSe5 Ho5Co2

Computed at

2023-08-17 11:10:22.167548

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: agm005756964).

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 agm005756964
data_agm005756964
_cell_length_a     3.85623
_cell_length_b     5.72650
_cell_length_c     7.17482
_cell_angle_alpha  113.52002
_cell_angle_beta   105.58894
_cell_angle_gamma  90.00000
_cell_volume       138.89694
_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 0.35547 0.35547 0.71093 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.64453 0.64453 0.28907 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.67487 0.17487 0.34973 1.00000
  Se2 Se 0.32513 0.82513 0.65027 1.00000
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