Ho6Se11
Alexandria ALEXAlex-ID: agm006221920 · Space group: P1 (#1)
Basic Information
Formula
Ho6Se11
Alex-ID
agm006221920
Elements
2
Sites
68
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,606.78
ų
Cell a
11.5374
Å
Cell b
11.5827
Å
Cell c
12.0294
Å
α angle
89.92
°
β angle
89.78
°
γ angle
88.26
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho6Se11
Ho
24.00 · 35.3%
Se
44.00 · 64.7%
Energy & Stability
Energy above hull
0.0070
eV/atom
Formation energy
-1.6563
eV/atom
Corrected total energy
-376.0970
eV
Raw total energy
-376.0970
eV
Electronic Structure
Indirect band gap
0.5595
eV
Direct band gap
0.7216
eV
DOS at Fermi level
-0.3017
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A6B11_5_spg1
Decomposition
HoSe3 Ho2Se3
Computed at
2024-10-21 03:52:24
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: agm006221920).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006221920
data_agm006221920
_cell_length_a 11.53745
_cell_length_b 11.58265
_cell_length_c 12.02940
_cell_angle_alpha 89.91953
_cell_angle_beta 89.77530
_cell_angle_gamma 88.25781
_cell_volume 1606.78251
_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 0.00776 0.75148 0.49857 1.00000
Ho2 Ho 0.13958 0.14074 0.33294 1.00000
Ho3 Ho 0.14007 0.13788 0.66329 1.00000
Ho4 Ho 0.15541 0.15647 0.00059 1.00000
Ho5 Ho 0.24057 0.48760 0.50020 1.00000
Ho6 Ho 0.24676 0.50369 0.16974 1.00000
Ho7 Ho 0.25660 0.50088 0.82864 1.00000
Ho8 Ho 0.38844 0.88051 0.66731 1.00000
Ho9 Ho 0.38529 0.88106 0.33108 1.00000
Ho10 Ho 0.38781 0.89385 0.00077 1.00000
Ho11 Ho 0.48393 0.22485 0.49602 1.00000
Ho12 Ho 0.49574 0.24117 0.83500 1.00000
Ho13 Ho 0.50303 0.24842 0.17212 1.00000
Ho14 Ho 0.62705 0.62854 0.99889 1.00000
Ho15 Ho 0.65385 0.65922 0.67150 1.00000
Ho16 Ho 0.64712 0.64595 0.33544 1.00000
Ho17 Ho 0.74996 0.00872 0.49911 1.00000
Ho18 Ho 0.74080 0.98790 0.16300 1.00000
Ho19 Ho 0.74102 0.99265 0.83661 1.00000
Ho20 Ho 0.89540 0.39161 0.66863 1.00000
Ho21 Ho 0.87987 0.38512 0.33748 1.00000
Ho22 Ho 0.89260 0.38771 0.00048 1.00000
Ho23 Ho 0.98674 0.73778 0.16252 1.00000
Ho24 Ho 0.99246 0.73999 0.83744 1.00000
Se1 Se 0.00443 0.00716 0.49514 1.00000
Se2 Se 0.06038 0.31214 0.49973 1.00000
Se3 Se 0.07175 0.31480 0.83293 1.00000
Se4 Se 0.06730 0.31548 0.16706 1.00000
Se5 Se 0.07058 0.56861 0.99927 1.00000
Se6 Se 0.07479 0.57034 0.66761 1.00000
Se7 Se 0.06711 0.56796 0.33413 1.00000
Se8 Se 0.06723 0.91908 0.99953 1.00000
Se9 Se 0.12194 0.88712 0.30398 1.00000
Se10 Se 0.12710 0.88436 0.69004 1.00000
Se11 Se 0.24726 0.76632 0.83806 1.00000
Se12 Se 0.23818 0.77303 0.15940 1.00000
Se13 Se 0.27051 0.73845 0.50115 1.00000
Se14 Se 0.30942 0.05313 0.49860 1.00000
Se15 Se 0.31572 0.06937 0.16625 1.00000
Se16 Se 0.31249 0.06609 0.83395 1.00000
Se17 Se 0.31918 0.31779 0.33523 1.00000
Se18 Se 0.32478 0.31524 0.66232 1.00000
Se19 Se 0.32999 0.32991 0.00096 1.00000
Se20 Se 0.37075 0.64000 0.99595 1.00000
Se21 Se 0.41006 0.59943 0.65008 1.00000
Se22 Se 0.39123 0.61768 0.34893 1.00000
Se23 Se 0.52566 0.48753 0.79381 1.00000
Se24 Se 0.50584 0.50326 0.18826 1.00000
Se25 Se 0.56719 0.06745 0.66870 1.00000
Se26 Se 0.56908 0.06578 0.33171 1.00000
Se27 Se 0.57014 0.06948 0.00137 1.00000
Se28 Se 0.56152 0.81447 0.83499 1.00000
Se29 Se 0.56040 0.81136 0.16673 1.00000
Se30 Se 0.57121 0.81856 0.50042 1.00000
Se31 Se 0.61887 0.39179 0.37329 1.00000
Se32 Se 0.63621 0.37318 0.99586 1.00000
Se33 Se 0.72585 0.28128 0.52389 1.00000
Se34 Se 0.76121 0.25219 0.82992 1.00000
Se35 Se 0.76691 0.24320 0.16376 1.00000
Se36 Se 0.81585 0.56140 0.83266 1.00000
Se37 Se 0.81115 0.55801 0.16836 1.00000
Se38 Se 0.80508 0.80477 0.99975 1.00000
Se39 Se 0.81612 0.56991 0.50561 1.00000
Se40 Se 0.82927 0.83060 0.67000 1.00000
Se41 Se 0.82375 0.82390 0.33188 1.00000
Se42 Se 0.88199 0.12750 0.31129 1.00000
Se43 Se 0.88056 0.13180 0.68568 1.00000
Se44 Se 0.91395 0.07236 0.99858 1.00000
