ScH15C3(SO4)3
Alexandria ALEXAlex-ID: agm006223751 · Space group: R-3 (#148)
Basic Information
Formula
ScH15C3(SO4)3
Alex-ID
agm006223751
Elements
5
Sites
136
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,499.05
ų
Cell a
11.8695
Å
Cell b
11.8695
Å
Cell c
11.8695
Å
α angle
73.49
°
β angle
73.49
°
γ angle
73.49
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ScH15C3(SO4)3
Sc
4.00 · 2.9%
H
60.00 · 44.1%
C
12.00 · 8.8%
S
12.00 · 8.8%
O
48.00 · 35.3%
Energy & Stability
Energy above hull
0.1024
eV/atom
Formation energy
-1.3947
eV/atom
Corrected total energy
-807.5950
eV
Raw total energy
-765.9235
eV
Electronic Structure
Indirect band gap
4.4331
eV
Direct band gap
4.4349
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0051
μB
Additional Information
Prototype ID
AB3C3D12E15_1_spg148
Decomposition
ScHO2 Sc2(SO4)3 H2O CS14 C
Computed at
2024-09-26 01:19:52.479402
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: agm006223751).
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 agm006223751
data_agm006223751
_cell_length_a 11.86946
_cell_length_b 11.86946
_cell_length_c 11.86946
_cell_angle_alpha 73.48928
_cell_angle_beta 73.48928
_cell_angle_gamma 73.48928
_cell_volume 1499.04611
_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
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Sc2 Sc 0.50000 0.50000 0.50000 1.00000
Sc3 Sc 0.76629 0.76629 0.76629 1.00000
Sc4 Sc 0.23371 0.23371 0.23371 1.00000
H1 H 0.91389 0.95611 0.25209 1.00000
H2 H 0.95611 0.25209 0.91389 1.00000
H3 H 0.25209 0.91389 0.95611 1.00000
H4 H 0.08611 0.04389 0.74791 1.00000
H5 H 0.04389 0.74791 0.08611 1.00000
H6 H 0.74791 0.08611 0.04389 1.00000
H7 H 0.90864 0.09955 0.20704 1.00000
H8 H 0.09955 0.20704 0.90864 1.00000
H9 H 0.20704 0.90864 0.09955 1.00000
H10 H 0.09136 0.90045 0.79296 1.00000
H11 H 0.90045 0.79296 0.09136 1.00000
H12 H 0.79296 0.09136 0.90045 1.00000
H13 H 0.58874 0.44095 0.71353 1.00000
H14 H 0.44095 0.71353 0.58874 1.00000
H15 H 0.71353 0.58874 0.44095 1.00000
H16 H 0.41126 0.55905 0.28647 1.00000
H17 H 0.55905 0.28647 0.41126 1.00000
H18 H 0.28647 0.41126 0.55905 1.00000
H19 H 0.45631 0.41141 0.74985 1.00000
H20 H 0.41141 0.74985 0.45631 1.00000
H21 H 0.74985 0.45631 0.41141 1.00000
H22 H 0.54369 0.58859 0.25015 1.00000
H23 H 0.58859 0.25015 0.54369 1.00000
H24 H 0.25015 0.54369 0.58859 1.00000
H25 H 0.52386 0.85058 0.01563 1.00000
H26 H 0.85058 0.01563 0.52386 1.00000
H27 H 0.01563 0.52386 0.85058 1.00000
H28 H 0.47614 0.14942 0.98437 1.00000
H29 H 0.14942 0.98437 0.47614 1.00000
H30 H 0.98437 0.47614 0.14942 1.00000
H31 H 0.52895 0.86058 0.16314 1.00000
H32 H 0.86058 0.16314 0.52895 1.00000
H33 H 0.16314 0.52895 0.86058 1.00000
H34 H 0.47105 0.13942 0.83686 1.00000
H35 H 0.13942 0.83686 0.47105 1.00000
H36 H 0.83686 0.47105 0.13942 1.00000
H37 H 0.61935 0.93736 0.03036 1.00000
H38 H 0.93736 0.03036 0.61935 1.00000
H39 H 0.03036 0.61935 0.93736 1.00000
H40 H 0.38065 0.06264 0.96964 1.00000
H41 H 0.06264 0.96964 0.38065 1.00000
H42 H 0.96964 0.38065 0.06264 1.00000
H43 H 0.86423 0.47194 0.57327 1.00000
H44 H 0.47194 0.57327 0.86423 1.00000
H45 H 0.57327 0.86423 0.47194 1.00000
H46 H 0.13577 0.52806 0.42673 1.00000
H47 H 0.52806 0.42673 0.13577 1.00000
H48 H 0.42673 0.13577 0.52806 1.00000
H49 H 0.98867 0.40449 0.64654 1.00000
H50 H 0.40449 0.64654 0.98867 1.00000
H51 H 0.64654 0.98867 0.40449 1.00000
H52 H 0.01133 0.59551 0.35346 1.00000
H53 H 0.59551 0.35346 0.01133 1.00000
H54 H 0.35346 0.01133 0.59551 1.00000
H55 H 0.88223 0.31763 0.65875 1.00000
H56 H 0.31763 0.65875 0.88223 1.00000
H57 H 0.65875 0.88223 0.31763 1.00000
H58 H 0.11777 0.68237 0.34125 1.00000
H59 H 0.68237 0.34125 0.11777 1.00000
H60 H 0.34125 0.11777 0.68237 1.00000
C1 C 0.58024 0.85801 0.07079 1.00000
C2 C 0.85801 0.07079 0.58024 1.00000
C3 C 0.07079 0.58024 0.85801 1.00000
C4 C 0.41976 0.14199 0.92921 1.00000
C5 C 0.14199 0.92921 0.41976 1.00000
C6 C 0.92921 0.41976 0.14199 1.00000
C7 C 0.89425 0.40781 0.65136 1.00000
C8 C 0.40781 0.65136 0.89425 1.00000
C9 C 0.65136 0.89425 0.40781 1.00000
C10 C 0.10575 0.59219 0.34864 1.00000
C11 C 0.59219 0.34864 0.10575 1.00000
C12 C 0.34864 0.10575 0.59219 1.00000
S1 S 0.70007 0.72914 0.07760 1.00000
S2 S 0.72914 0.07760 0.70007 1.00000
S3 S 0.07760 0.70007 0.72914 1.00000
S4 S 0.29993 0.27086 0.92240 1.00000
S5 S 0.27086 0.92240 0.29993 1.00000
S6 S 0.92240 0.29993 0.27086 1.00000
S7 S 0.80423 0.45715 0.78249 1.00000
S8 S 0.45715 0.78249 0.80423 1.00000
S9 S 0.78249 0.80423 0.45715 1.00000
S10 S 0.19577 0.54285 0.21751 1.00000
S11 S 0.54285 0.21751 0.19577 1.00000
S12 S 0.21751 0.19577 0.54285 1.00000
O1 O 0.93701 0.02064 0.18053 1.00000
O2 O 0.02064 0.18053 0.93701 1.00000
O3 O 0.18053 0.93701 0.02064 1.00000
O4 O 0.06299 0.97936 0.81947 1.00000
O5 O 0.97936 0.81947 0.06299 1.00000
O6 O 0.81947 0.06299 0.97936 1.00000
O7 O 0.52064 0.44017 0.68015 1.00000
O8 O 0.44017 0.68015 0.52064 1.00000
O9 O 0.68015 0.52064 0.44017 1.00000
O10 O 0.47936 0.55983 0.31985 1.00000
O11 O 0.55983 0.31985 0.47936 1.00000
O12 O 0.31985 0.47936 0.55983 1.00000
O13 O 0.76798 0.72743 0.95074 1.00000
O14 O 0.72743 0.95074 0.76798 1.00000
O15 O 0.95074 0.76798 0.72743 1.00000
O16 O 0.23202 0.27257 0.04926 1.00000
O17 O 0.27257 0.04926 0.23202 1.00000
O18 O 0.04926 0.23202 0.27257 1.00000
O19 O 0.64803 0.62242 0.13131 1.00000
O20 O 0.62242 0.13131 0.64803 1.00000
O21 O 0.13131 0.64803 0.62242 1.00000
O22 O 0.35197 0.37758 0.86869 1.00000
O23 O 0.37758 0.86869 0.35197 1.00000
O24 O 0.86869 0.35197 0.37758 1.00000
O25 O 0.77718 0.74371 0.14750 1.00000
O26 O 0.74371 0.14750 0.77718 1.00000
O27 O 0.14750 0.77718 0.74371 1.00000
O28 O 0.22282 0.25629 0.85250 1.00000
O29 O 0.25629 0.85250 0.22282 1.00000
O30 O 0.85250 0.22282 0.25629 1.00000
O31 O 0.81791 0.58337 0.76308 1.00000
O32 O 0.58337 0.76308 0.81791 1.00000
O33 O 0.76308 0.81791 0.58337 1.00000
O34 O 0.18209 0.41663 0.23692 1.00000
O35 O 0.41663 0.23692 0.18209 1.00000
O36 O 0.23692 0.18209 0.41663 1.00000
O37 O 0.85359 0.38006 0.88592 1.00000
O38 O 0.38006 0.88592 0.85359 1.00000
O39 O 0.88592 0.85359 0.38006 1.00000
O40 O 0.14641 0.61994 0.11408 1.00000
O41 O 0.61994 0.11408 0.14641 1.00000
O42 O 0.11408 0.14641 0.61994 1.00000
O43 O 0.67904 0.45458 0.79228 1.00000
O44 O 0.45458 0.79228 0.67904 1.00000
O45 O 0.79228 0.67904 0.45458 1.00000
O46 O 0.32096 0.54542 0.20772 1.00000
O47 O 0.54542 0.20772 0.32096 1.00000
O48 O 0.20772 0.32096 0.54542 1.00000
