Cs6Ho21Te34Cl
Alexandria ALEXAlex-ID: agm005237012 · Space group: C2/m (#12)
Basic Information
Formula
Cs6Ho21Te34Cl
Alex-ID
agm005237012
Elements
4
Sites
62
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
2,329.04
ų
Cell a
14.4335
Å
Cell b
14.4335
Å
Cell c
14.4514
Å
α angle
65.70
°
β angle
65.70
°
γ angle
97.65
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs6Ho21Te34Cl
Cs
6.00 · 9.7%
Ho
21.00 · 33.9%
Te
34.00 · 54.8%
Cl
1.00 · 1.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.4451
eV/atom
Corrected total energy
-298.9567
eV
Raw total energy
-298.9567
eV
Electronic Structure
Indirect band gap
0.8736
eV
Direct band gap
0.8846
eV
DOS at Fermi level
-0.1994
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6C21D34_0_spg12
Decomposition
Cs6Ho21Te34Cl
Computed at
2023-04-28 13:58:51.340040
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: agm005237012).
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 agm005237012
data_agm005237012
_cell_length_a 14.43350
_cell_length_b 14.43350
_cell_length_c 14.45137
_cell_angle_alpha 65.69856
_cell_angle_beta 65.69856
_cell_angle_gamma 97.64814
_cell_volume 2329.04211
_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 0.04218 0.80536 0.72303 1.00000
Cs2 Cs 0.80536 0.04218 0.72303 1.00000
Cs3 Cs 0.95782 0.19464 0.27697 1.00000
Cs4 Cs 0.19464 0.95782 0.27697 1.00000
Cs5 Cs 0.78064 0.78064 0.57405 1.00000
Cs6 Cs 0.21936 0.21936 0.42595 1.00000
Ho1 Ho 0.69942 0.30058 0.00000 1.00000
Ho2 Ho 0.30058 0.69942 0.00000 1.00000
Ho3 Ho 0.04585 0.45715 0.75016 1.00000
Ho4 Ho 0.45715 0.04585 0.75016 1.00000
Ho5 Ho 0.95415 0.54285 0.24984 1.00000
Ho6 Ho 0.54285 0.95415 0.24984 1.00000
Ho7 Ho 0.83094 0.42742 0.62183 1.00000
Ho8 Ho 0.42742 0.83094 0.62183 1.00000
Ho9 Ho 0.16906 0.57258 0.37817 1.00000
Ho10 Ho 0.57258 0.16906 0.37817 1.00000
Ho11 Ho 0.90248 0.09752 0.00000 1.00000
Ho12 Ho 0.09752 0.90248 0.00000 1.00000
Ho13 Ho 0.26717 0.47077 0.88896 1.00000
Ho14 Ho 0.47077 0.26717 0.88896 1.00000
Ho15 Ho 0.73283 0.52923 0.11104 1.00000
Ho16 Ho 0.52923 0.73283 0.11104 1.00000
Ho17 Ho 0.39818 0.60182 0.50000 1.00000
Ho18 Ho 0.60182 0.39818 0.50000 1.00000
Ho19 Ho 0.50000 0.50000 0.00000 1.00000
Ho20 Ho 0.24471 0.24471 0.74932 1.00000
Ho21 Ho 0.75529 0.75529 0.25068 1.00000
Te1 Te 0.68942 0.68942 0.93192 1.00000
Te2 Te 0.31058 0.31058 0.06808 1.00000
Te3 Te 0.05958 0.05958 0.81148 1.00000
Te4 Te 0.94042 0.94042 0.18852 1.00000
Te5 Te 0.08731 0.28801 0.93316 1.00000
Te6 Te 0.28801 0.08731 0.93316 1.00000
Te7 Te 0.91269 0.71199 0.06684 1.00000
Te8 Te 0.71199 0.91269 0.06684 1.00000
Te9 Te 0.88666 0.48631 0.93699 1.00000
Te10 Te 0.48631 0.88666 0.93699 1.00000
Te11 Te 0.11334 0.51369 0.06301 1.00000
Te12 Te 0.51369 0.11334 0.06301 1.00000
Te13 Te 0.86509 0.26477 0.81227 1.00000
Te14 Te 0.26477 0.86509 0.81227 1.00000
Te15 Te 0.13491 0.73523 0.18773 1.00000
Te16 Te 0.73523 0.13491 0.18773 1.00000
Te17 Te 0.24062 0.63700 0.68908 1.00000
Te18 Te 0.63700 0.24062 0.68908 1.00000
Te19 Te 0.75938 0.36300 0.31092 1.00000
Te20 Te 0.36300 0.75938 0.31092 1.00000
Te21 Te 0.01272 0.61750 0.55808 1.00000
Te22 Te 0.61750 0.01272 0.55808 1.00000
Te23 Te 0.98728 0.38250 0.44192 1.00000
Te24 Te 0.38250 0.98728 0.44192 1.00000
Te25 Te 0.21213 0.41521 0.56235 1.00000
Te26 Te 0.41521 0.21213 0.56235 1.00000
Te27 Te 0.78787 0.58479 0.43765 1.00000
Te28 Te 0.58479 0.78787 0.43765 1.00000
Te29 Te 0.65893 0.46033 0.81200 1.00000
Te30 Te 0.46033 0.65893 0.81200 1.00000
Te31 Te 0.34107 0.53967 0.18800 1.00000
Te32 Te 0.53967 0.34107 0.18800 1.00000
Te33 Te 0.43292 0.43292 0.69098 1.00000
Te34 Te 0.56708 0.56708 0.30902 1.00000
Cl1 Cl 0.00000 0.00000 0.50000 1.00000
