HoCuTe2ClO6
Alexandria ALEXAlex-ID: agm010909593 · Space group: P2_1/c (#14)
Basic Information
Formula
HoCuTe2ClO6
Alex-ID
agm010909593
Elements
5
Sites
44
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
745.05
ų
Cell a
5.4340
Å
Cell b
14.9307
Å
Cell c
9.3337
Å
α angle
90.00
°
β angle
100.31
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
HoCuTe2ClO6
Ho
4.00 · 9.1%
Cu
4.00 · 9.1%
Te
8.00 · 18.2%
Cl
4.00 · 9.1%
O
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0157
eV/atom
Formation energy
-1.9894
eV/atom
Corrected total energy
-271.6329
eV
Raw total energy
-254.7779
eV
Electronic Structure
Indirect band gap
0.5754
eV
Direct band gap
0.8554
eV
DOS at Fermi level
-0.4564
Total magnetisation
4.0001
μB
Additional Information
Prototype ID
ABCD2E6_21_spg14
Decomposition
HoTe2ClO5 CuO
Computed at
2025-01-01 23:49:01
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: agm010909593).
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 agm010909593
data_agm010909593
_cell_length_a 5.43395
_cell_length_b 14.93073
_cell_length_c 9.33370
_cell_angle_alpha 90.00000
_cell_angle_beta 100.30879
_cell_angle_gamma 90.00000
_cell_volume 745.04577
_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 0.75506 0.08686 0.52527 1.00000
Ho2 Ho 0.24494 0.91314 0.47473 1.00000
Ho3 Ho 0.24494 0.58686 0.97473 1.00000
Ho4 Ho 0.75506 0.41314 0.02527 1.00000
Cu1 Cu 0.22699 0.72420 0.67633 1.00000
Cu2 Cu 0.77301 0.22420 0.82367 1.00000
Cu3 Cu 0.77301 0.27580 0.32367 1.00000
Cu4 Cu 0.22699 0.77580 0.17633 1.00000
Te1 Te 0.24273 0.34672 0.78129 1.00000
Te2 Te 0.71622 0.58814 0.70557 1.00000
Te3 Te 0.24273 0.15328 0.28129 1.00000
Te4 Te 0.75727 0.84672 0.71871 1.00000
Te5 Te 0.75727 0.65328 0.21871 1.00000
Te6 Te 0.71622 0.91186 0.20557 1.00000
Te7 Te 0.28378 0.08814 0.79443 1.00000
Te8 Te 0.28378 0.41186 0.29443 1.00000
Cl1 Cl 0.77516 0.09870 0.05475 1.00000
Cl2 Cl 0.77516 0.40130 0.55475 1.00000
Cl3 Cl 0.22484 0.90130 0.94525 1.00000
Cl4 Cl 0.22484 0.59870 0.44525 1.00000
O1 O 0.54136 0.36111 0.20397 1.00000
O2 O 0.13069 0.01812 0.63384 1.00000
O3 O 0.37503 0.45501 0.87458 1.00000
O4 O 0.99803 0.32427 0.90116 1.00000
O5 O 0.45864 0.63889 0.79603 1.00000
O6 O 0.48400 0.71418 0.09508 1.00000
O7 O 0.54136 0.13889 0.70397 1.00000
O8 O 0.96559 0.67926 0.77499 1.00000
O9 O 0.86931 0.51812 0.86616 1.00000
O10 O 0.00197 0.82427 0.59884 1.00000
O11 O 0.03441 0.17926 0.72501 1.00000
O12 O 0.48400 0.78582 0.59508 1.00000
O13 O 0.03441 0.32074 0.22501 1.00000
O14 O 0.86931 0.98188 0.36616 1.00000
O15 O 0.51600 0.21418 0.40492 1.00000
O16 O 0.62497 0.95501 0.62542 1.00000
O17 O 0.45864 0.86111 0.29603 1.00000
O18 O 0.13069 0.48188 0.13384 1.00000
O19 O 0.62497 0.54499 0.12542 1.00000
O20 O 0.00197 0.67573 0.09884 1.00000
O21 O 0.51600 0.28582 0.90492 1.00000
O22 O 0.96559 0.82074 0.27499 1.00000
O23 O 0.99803 0.17573 0.40116 1.00000
O24 O 0.37503 0.04499 0.37458 1.00000
