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Cs6HoSe4

Alexandria ALEX

Alex-ID: agm027258149 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Cs6HoSe4
Alex-ID
agm027258149
Elements
3
Sites
22
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
1,041.30
ų
Cell a
11.6881
Å
Cell b
11.6881
Å
Cell c
8.8015
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6HoSe4
Cs
12.00 · 54.5%
Ho
2.00 · 9.1%
Se
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2231
eV/atom
Corrected total energy
-74.2682
eV
Raw total energy
-74.2682
eV

Electronic Structure

Indirect band gap
0.0265
eV
Direct band gap
0.0403
eV
DOS at Fermi level
3.3419
Total magnetisation
0.7085
μB

Additional Information

Prototype ID

AB4C6_8_spg186

Decomposition

Cs6HoSe4

Computed at

2024-12-06 05:22:02

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: agm027258149).

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 agm027258149
data_agm027258149
_cell_length_a     11.68809
_cell_length_b     11.68809
_cell_length_c     8.80152
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1041.29992
_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
  Cs1 Cs 0.86635 0.13365 0.54451 1.00000
  Cs2 Cs 0.86635 0.73269 0.54451 1.00000
  Cs3 Cs 0.26731 0.13365 0.54451 1.00000
  Cs4 Cs 0.13365 0.86635 0.04451 1.00000
  Cs5 Cs 0.13365 0.26731 0.04451 1.00000
  Cs6 Cs 0.73269 0.86635 0.04451 1.00000
  Cs7 Cs 0.46702 0.53298 0.35812 1.00000
  Cs8 Cs 0.46702 0.93403 0.35812 1.00000
  Cs9 Cs 0.06597 0.53298 0.35812 1.00000
  Cs10 Cs 0.53298 0.46702 0.85812 1.00000
  Cs11 Cs 0.53298 0.06597 0.85812 1.00000
  Cs12 Cs 0.93403 0.46702 0.85812 1.00000
  Ho1 Ho 0.66667 0.33333 0.25988 1.00000
  Ho2 Ho 0.33333 0.66667 0.75988 1.00000
  Se1 Se 0.66667 0.33333 0.56994 1.00000
  Se2 Se 0.33333 0.66667 0.06994 1.00000
  Se3 Se 0.79396 0.20604 0.15659 1.00000
  Se4 Se 0.79396 0.58793 0.15659 1.00000
  Se5 Se 0.41207 0.20604 0.15659 1.00000
  Se6 Se 0.20604 0.79396 0.65659 1.00000
  Se7 Se 0.20604 0.41207 0.65659 1.00000
  Se8 Se 0.58793 0.79396 0.65659 1.00000
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