CsHo7Te11
Alexandria ALEXAlex-ID: agm008296599 · Space group: Cmce (#64)
Basic Information
Formula
CsHo7Te11
Alex-ID
agm008296599
Elements
3
Sites
76
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
2,814.04
ų
Cell a
11.5361
Å
Cell b
11.5361
Å
Cell c
21.3599
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.13
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsHo7Te11
Cs
4.00 · 5.3%
Ho
28.00 · 36.8%
Te
44.00 · 57.9%
Energy & Stability
Energy above hull
0.0052
eV/atom
Formation energy
-1.4016
eV/atom
Corrected total energy
-376.3789
eV
Raw total energy
-376.3789
eV
Electronic Structure
Indirect band gap
0.9431
eV
Direct band gap
0.9431
eV
DOS at Fermi level
-0.1035
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB7C11_3_spg64
Decomposition
CsHo3Te5 Ho2Te3
Computed at
2025-01-08 19:05:54
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: agm008296599).
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 agm008296599
data_agm008296599
_cell_length_a 11.53610
_cell_length_b 11.53610
_cell_length_c 21.35994
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 98.13122
_cell_volume 2814.03687
_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 0.08341 0.08341 0.10351 1.00000
Cs2 Cs 0.91659 0.91659 0.89649 1.00000
Cs3 Cs 0.41659 0.41659 0.60351 1.00000
Cs4 Cs 0.58341 0.58341 0.39649 1.00000
Ho1 Ho 0.40823 0.40823 0.17319 1.00000
Ho2 Ho 0.59177 0.59177 0.82681 1.00000
Ho3 Ho 0.09177 0.09177 0.67319 1.00000
Ho4 Ho 0.90823 0.90823 0.32681 1.00000
Ho5 Ho 0.04709 0.29973 0.33067 1.00000
Ho6 Ho 0.70027 0.95291 0.66933 1.00000
Ho7 Ho 0.20027 0.45291 0.83067 1.00000
Ho8 Ho 0.54709 0.79973 0.16933 1.00000
Ho9 Ho 0.95291 0.70027 0.66933 1.00000
Ho10 Ho 0.29973 0.04709 0.33067 1.00000
Ho11 Ho 0.79973 0.54709 0.16933 1.00000
Ho12 Ho 0.45291 0.20027 0.83067 1.00000
Ho13 Ho 0.37353 0.62647 0.00000 1.00000
Ho14 Ho 0.87353 0.12647 0.50000 1.00000
Ho15 Ho 0.62647 0.37353 0.00000 1.00000
Ho16 Ho 0.12647 0.87353 0.50000 1.00000
Ho17 Ho 0.16482 0.66705 0.16054 1.00000
Ho18 Ho 0.33295 0.83518 0.83946 1.00000
Ho19 Ho 0.83295 0.33518 0.66054 1.00000
Ho20 Ho 0.66482 0.16705 0.33946 1.00000
Ho21 Ho 0.83518 0.33295 0.83946 1.00000
Ho22 Ho 0.66705 0.16482 0.16054 1.00000
Ho23 Ho 0.16705 0.66482 0.33946 1.00000
Ho24 Ho 0.33518 0.83295 0.66054 1.00000
Ho25 Ho 0.00000 0.50000 0.00000 1.00000
Ho26 Ho 0.50000 0.00000 0.00000 1.00000
Ho27 Ho 0.00000 0.50000 0.50000 1.00000
Ho28 Ho 0.50000 0.00000 0.50000 1.00000
Te1 Te 0.21081 0.45614 0.08154 1.00000
Te2 Te 0.54386 0.78919 0.91846 1.00000
Te3 Te 0.04386 0.28919 0.58154 1.00000
Te4 Te 0.71081 0.95614 0.41846 1.00000
Te5 Te 0.78919 0.54386 0.91846 1.00000
Te6 Te 0.45614 0.21081 0.08154 1.00000
Te7 Te 0.95614 0.71081 0.41846 1.00000
Te8 Te 0.28919 0.04386 0.58154 1.00000
Te9 Te 0.37092 0.62705 0.24779 1.00000
Te10 Te 0.37295 0.62908 0.75221 1.00000
Te11 Te 0.87295 0.12908 0.74779 1.00000
Te12 Te 0.87092 0.12705 0.25221 1.00000
Te13 Te 0.62908 0.37295 0.75221 1.00000
Te14 Te 0.62705 0.37092 0.24779 1.00000
Te15 Te 0.12705 0.87092 0.25221 1.00000
Te16 Te 0.12908 0.87295 0.74779 1.00000
Te17 Te 0.83384 0.33604 0.08296 1.00000
Te18 Te 0.66396 0.16616 0.91704 1.00000
Te19 Te 0.16396 0.66616 0.58296 1.00000
Te20 Te 0.33384 0.83604 0.41704 1.00000
Te21 Te 0.16616 0.66396 0.91704 1.00000
Te22 Te 0.33604 0.83384 0.08296 1.00000
Te23 Te 0.83604 0.33384 0.41704 1.00000
Te24 Te 0.66616 0.16396 0.58296 1.00000
Te25 Te 0.95783 0.70594 0.08220 1.00000
Te26 Te 0.29406 0.04217 0.91780 1.00000
Te27 Te 0.79406 0.54217 0.58220 1.00000
Te28 Te 0.45783 0.20594 0.41780 1.00000
Te29 Te 0.04217 0.29406 0.91780 1.00000
Te30 Te 0.70594 0.95783 0.08220 1.00000
Te31 Te 0.20594 0.45783 0.41780 1.00000
Te32 Te 0.54217 0.79406 0.58220 1.00000
Te33 Te 0.24122 0.24122 0.24796 1.00000
Te34 Te 0.75878 0.75878 0.75204 1.00000
Te35 Te 0.25878 0.25878 0.74796 1.00000
Te36 Te 0.74122 0.74122 0.25204 1.00000
Te37 Te 0.07837 0.07837 0.41282 1.00000
Te38 Te 0.92163 0.92163 0.58718 1.00000
Te39 Te 0.42163 0.42163 0.91282 1.00000
Te40 Te 0.57837 0.57837 0.08718 1.00000
Te41 Te 0.00593 0.50593 0.25000 1.00000
Te42 Te 0.49407 0.99407 0.75000 1.00000
Te43 Te 0.99407 0.49407 0.75000 1.00000
Te44 Te 0.50593 0.00593 0.25000 1.00000
