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Ho6C3Se2

Alexandria ALEX

Alex-ID: agm005600577 · Space group: C2/m (#12)

Basic Information

Formula
Ho6C3Se2
Alex-ID
agm005600577
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.39
ų
Cell a
6.3794
Å
Cell b
6.3793
Å
Cell c
6.9323
Å
α angle
81.12
°
β angle
72.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6C3Se2
Ho
6.00 · 54.5%
C
3.00 · 27.3%
Se
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9434
eV/atom
Corrected total energy
-72.5014
eV
Raw total energy
-72.5014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
3.2173
Total magnetisation
0.9559
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Ho6C3Se2

Computed at

2023-06-12 09:16:51.711429

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: agm005600577).

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 agm005600577
data_agm005600577
_cell_length_a     6.37940
_cell_length_b     6.37927
_cell_length_c     6.93232
_cell_angle_alpha  81.12159
_cell_angle_beta   72.02090
_cell_angle_gamma  59.99931
_cell_volume       232.38850
_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 0.40006 0.66277 0.80006 1.00000
  Ho2 Ho 0.73609 0.00000 0.80432 1.00000
  Ho3 Ho 0.06283 0.33723 0.80006 1.00000
  Ho4 Ho 0.26391 1.00000 0.19568 1.00000
  Ho5 Ho 0.59994 0.33723 0.19994 1.00000
  Ho6 Ho 0.93717 0.66277 0.19994 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33075 0.33850 0.00000 1.00000
  C3 C 0.66925 0.66150 0.00000 1.00000
  Se1 Se 0.16583 0.66835 0.50000 1.00000
  Se2 Se 0.83417 0.33165 0.50000 1.00000
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