Ho4GaAsS9
Alexandria ALEXAlex-ID: agm022691854 · Space group: Aea2 (#41)
Basic Information
Formula
Ho4GaAsS9
Alex-ID
agm022691854
Elements
4
Sites
60
Space group
Aea2 (#41)
Crystal system
orthorhombic
Volume
1,301.27
ų
Cell a
9.8281
Å
Cell b
9.8281
Å
Cell c
13.4760
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.40
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho4GaAsS9
Ho
16.00 · 26.7%
Ga
4.00 · 6.7%
As
4.00 · 6.7%
S
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0085
eV/atom
Formation energy
-1.9144
eV/atom
Corrected total energy
-367.4252
eV
Raw total energy
-343.5406
eV
Electronic Structure
Indirect band gap
2.3085
eV
Direct band gap
2.3532
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D9_0_spg41
Decomposition
As2S3 Ga2S3 Ho2S3
Computed at
2025-03-07 21:09:50
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: agm022691854).
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 agm022691854
data_agm022691854
_cell_length_a 9.82808
_cell_length_b 9.82808
_cell_length_c 13.47600
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 91.39812
_cell_volume 1301.27471
_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 0.08871 0.12684 0.18705 1.00000
Ho2 Ho 0.87316 0.91129 0.81295 1.00000
Ho3 Ho 0.58871 0.62684 0.31295 1.00000
Ho4 Ho 0.37316 0.41129 0.68705 1.00000
Ho5 Ho 0.31532 0.34085 0.39891 1.00000
Ho6 Ho 0.65915 0.68468 0.60109 1.00000
Ho7 Ho 0.81532 0.84085 0.10109 1.00000
Ho8 Ho 0.15915 0.18468 0.89891 1.00000
Ho9 Ho 0.04040 0.62261 0.31930 1.00000
Ho10 Ho 0.37739 0.95960 0.68070 1.00000
Ho11 Ho 0.54040 0.12261 0.18070 1.00000
Ho12 Ho 0.87739 0.45960 0.81930 1.00000
Ho13 Ho 0.33454 0.44346 0.10485 1.00000
Ho14 Ho 0.55654 0.66546 0.89515 1.00000
Ho15 Ho 0.83454 0.94346 0.39515 1.00000
Ho16 Ho 0.05654 0.16546 0.60485 1.00000
Ga1 Ga 0.82341 0.38547 0.09497 1.00000
Ga2 Ga 0.61453 0.17659 0.90503 1.00000
Ga3 Ga 0.32341 0.88547 0.40503 1.00000
Ga4 Ga 0.11453 0.67659 0.59497 1.00000
As1 As 0.84020 0.31268 0.39704 1.00000
As2 As 0.68732 0.15980 0.60296 1.00000
As3 As 0.34020 0.81268 0.10296 1.00000
As4 As 0.18732 0.65980 0.89704 1.00000
S1 S 0.01632 0.16354 0.40104 1.00000
S2 S 0.83646 0.98368 0.59896 1.00000
S3 S 0.51632 0.66354 0.09896 1.00000
S4 S 0.33646 0.48368 0.90104 1.00000
S5 S 0.16145 0.66028 0.07607 1.00000
S6 S 0.33972 0.83855 0.92393 1.00000
S7 S 0.66145 0.16028 0.42393 1.00000
S8 S 0.83972 0.33855 0.57607 1.00000
S9 S 0.81611 0.20179 0.20066 1.00000
S10 S 0.79821 0.18389 0.79934 1.00000
S11 S 0.31611 0.70179 0.29934 1.00000
S12 S 0.29821 0.68389 0.70066 1.00000
S13 S 0.82087 0.57883 0.19158 1.00000
S14 S 0.42117 0.17913 0.80842 1.00000
S15 S 0.32087 0.07883 0.30842 1.00000
S16 S 0.92117 0.67913 0.69158 1.00000
S17 S 0.12485 0.87515 0.50000 1.00000
S18 S 0.62485 0.37515 0.00000 1.00000
S19 S 0.11251 0.49206 0.49006 1.00000
S20 S 0.50794 0.88749 0.50994 1.00000
S21 S 0.61251 0.99206 0.00994 1.00000
S22 S 0.00794 0.38749 0.99006 1.00000
S23 S 0.80884 0.67723 0.43258 1.00000
S24 S 0.32277 0.19116 0.56742 1.00000
S25 S 0.30884 0.17723 0.06742 1.00000
S26 S 0.82277 0.69116 0.93258 1.00000
S27 S 0.00423 0.87779 0.24600 1.00000
S28 S 0.12221 0.99577 0.75400 1.00000
S29 S 0.50423 0.37779 0.25400 1.00000
S30 S 0.62221 0.49577 0.74600 1.00000
S31 S 0.49337 0.50663 0.50000 1.00000
S32 S 0.99337 0.00663 0.00000 1.00000
S33 S 0.14195 0.39160 0.24337 1.00000
S34 S 0.60840 0.85805 0.75663 1.00000
S35 S 0.64195 0.89160 0.25663 1.00000
S36 S 0.10840 0.35805 0.74337 1.00000
