Ho2CdS4
Alexandria ALEXAlex-ID: agm006235652 · Space group: Cm (#8)
Basic Information
Formula
Ho2CdS4
Alex-ID
agm006235652
Elements
3
Sites
70
Space group
Cm (#8)
Crystal system
monoclinic
Volume
1,794.35
ų
Cell a
7.9361
Å
Cell b
7.9361
Å
Cell c
33.0253
Å
α angle
82.79
°
β angle
82.79
°
γ angle
60.69
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho2CdS4
Ho
20.00 · 28.6%
Cd
10.00 · 14.3%
S
40.00 · 57.1%
Energy & Stability
Energy above hull
0.0618
eV/atom
Formation energy
-1.9904
eV/atom
Corrected total energy
-405.2291
eV
Raw total energy
-378.6907
eV
Electronic Structure
Indirect band gap
1.4826
eV
Direct band gap
1.4826
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4_52_spg8
Decomposition
Ho2S3 CdS
Computed at
2024-10-20 22:46:08
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: agm006235652).
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 agm006235652
data_agm006235652
_cell_length_a 7.93610
_cell_length_b 7.93610
_cell_length_c 33.02531
_cell_angle_alpha 82.78672
_cell_angle_beta 82.78672
_cell_angle_gamma 60.68601
_cell_volume 1794.34987
_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 0.00608 0.00608 0.99930 1.00000
Ho2 Ho 0.38059 0.87364 0.87560 1.00000
Ho3 Ho 0.40632 0.40632 0.79930 1.00000
Ho4 Ho 0.87364 0.38059 0.87560 1.00000
Ho5 Ho 0.67637 0.67637 0.97430 1.00000
Ho6 Ho 0.78024 0.27327 0.67541 1.00000
Ho7 Ho 0.27327 0.78024 0.67541 1.00000
Ho8 Ho 0.80573 0.80573 0.59901 1.00000
Ho9 Ho 0.07612 0.07612 0.77418 1.00000
Ho10 Ho 0.17889 0.67137 0.47527 1.00000
Ho11 Ho 0.67137 0.17889 0.47527 1.00000
Ho12 Ho 0.47507 0.47507 0.57411 1.00000
Ho13 Ho 0.57826 0.07443 0.27338 1.00000
Ho14 Ho 0.07443 0.57826 0.27338 1.00000
Ho15 Ho 0.87095 0.87095 0.37394 1.00000
Ho16 Ho 0.07463 0.07463 0.27365 1.00000
Ho17 Ho 0.97837 0.47416 0.07593 1.00000
Ho18 Ho 0.20222 0.20222 0.39984 1.00000
Ho19 Ho 0.27903 0.27903 0.17420 1.00000
Ho20 Ho 0.47416 0.97837 0.07593 1.00000
Cd1 Cd 0.34688 0.34688 0.95193 1.00000
Cd2 Cd 0.74639 0.74639 0.75082 1.00000
Cd3 Cd 0.86999 0.86999 0.87628 1.00000
Cd4 Cd 0.14498 0.14498 0.55091 1.00000
Cd5 Cd 0.26980 0.26980 0.67619 1.00000
Cd6 Cd 0.54688 0.54688 0.34984 1.00000
Cd7 Cd 0.66741 0.66741 0.47595 1.00000
Cd8 Cd 0.94910 0.94910 0.14876 1.00000
Cd9 Cd 0.60359 0.60359 0.19798 1.00000
Cd10 Cd 0.47337 0.47337 0.07778 1.00000
S1 S 0.53575 0.53575 0.92368 1.00000
S2 S 0.53147 0.00702 0.92454 1.00000
S3 S 0.72170 0.72170 0.82944 1.00000
S4 S 0.00702 0.53147 0.92454 1.00000
S5 S 0.74841 0.21386 0.82674 1.00000
S6 S 0.93545 0.93545 0.72340 1.00000
S7 S 0.93162 0.40611 0.72412 1.00000
S8 S 0.12142 0.12142 0.62916 1.00000
S9 S 0.02769 0.02769 0.91981 1.00000
S10 S 0.21386 0.74841 0.82674 1.00000
S11 S 0.21652 0.21652 0.82644 1.00000
S12 S 0.40611 0.93162 0.72412 1.00000
S13 S 0.33414 0.33414 0.52320 1.00000
S14 S 0.14778 0.61390 0.62633 1.00000
S15 S 0.33001 0.80512 0.52362 1.00000
S16 S 0.42769 0.42769 0.71968 1.00000
S17 S 0.51909 0.51909 0.42837 1.00000
S18 S 0.61390 0.14778 0.62633 1.00000
S19 S 0.80512 0.33001 0.52362 1.00000
S20 S 0.61593 0.61593 0.62596 1.00000
S21 S 0.73427 0.73427 0.32250 1.00000
S22 S 0.54522 0.01231 0.42619 1.00000
S23 S 0.92405 0.92405 0.22922 1.00000
S24 S 0.82597 0.82597 0.51929 1.00000
S25 S 0.73703 0.20217 0.32335 1.00000
S26 S 0.01231 0.54522 0.42619 1.00000
S27 S 0.01283 0.01283 0.42582 1.00000
S28 S 0.20217 0.73703 0.32335 1.00000
S29 S 0.94595 0.41359 0.22673 1.00000
S30 S 0.13696 0.13696 0.12417 1.00000
S31 S 0.22742 0.22742 0.31982 1.00000
S32 S 0.32432 0.32432 0.03051 1.00000
S33 S 0.13117 0.60727 0.12466 1.00000
S34 S 0.41359 0.94595 0.22673 1.00000
S35 S 0.41618 0.41618 0.22723 1.00000
S36 S 0.60727 0.13117 0.12466 1.00000
S37 S 0.34804 0.81561 0.02669 1.00000
S38 S 0.62833 0.62833 0.12023 1.00000
S39 S 0.81561 0.34804 0.02669 1.00000
S40 S 0.81651 0.81651 0.02672 1.00000
