ScH4(SO5)2

Alexandria ALEX

Alex-ID: agm005262572 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

ScH4(SO5)2

Alex-ID

agm005262572

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

838.50

Å³

Cell a

8.7949

Cell b

9.0782

Cell c

10.6890

α angle

90.00

β angle

90.00

γ angle

100.73

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ScH4(SO5)2

4.00 · 5.9%

16.00 · 23.5%

8.00 · 11.8%

40.00 · 58.8%

Energy & Stability

Energy above hull

0.0845

eV/atom

Formation energy

-2.0005

eV/atom

Corrected total energy

-444.5467

Raw total energy

-411.1474

Electronic Structure

Indirect band gap

0.6836

Direct band gap

0.6912

DOS at Fermi level

-1.2366

Total magnetisation

4.0713

μB

Additional Information

Prototype ID

AB2C4D10_62_spg14

Decomposition

SO12 H4SO5 H10SO8 Sc2(SO4)3

Computed at

2024-10-05 05:52:12

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: agm005262572).

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 agm005262572
data_agm005262572
_cell_length_a     8.79486
_cell_length_b     9.07817
_cell_length_c     10.68898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.72795
_cell_volume       838.50465
_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 0.75161 0.48892 0.12570 1.00000
  Sc2 Sc 0.74839 0.51108 0.62570 1.00000
  Sc3 Sc 0.24839 0.51108 0.87430 1.00000
  Sc4 Sc 0.25161 0.48892 0.37430 1.00000
  H1 H 0.97167 0.95403 0.15482 1.00000
  H2 H 0.52833 0.04597 0.65482 1.00000
  H3 H 0.02833 0.04597 0.84518 1.00000
  H4 H 0.47167 0.95403 0.34518 1.00000
  H5 H 0.90331 0.06985 0.24565 1.00000
  H6 H 0.59669 0.93015 0.74565 1.00000
  H7 H 0.09669 0.93015 0.75435 1.00000
  H8 H 0.40331 0.06985 0.25435 1.00000
  H9 H 0.73813 0.13292 0.05512 1.00000
  H10 H 0.76187 0.86708 0.55512 1.00000
  H11 H 0.26187 0.86708 0.94488 1.00000
  H12 H 0.23813 0.13292 0.44488 1.00000
  H13 H 0.69687 0.95951 0.01735 1.00000
  H14 H 0.80313 0.04049 0.51735 1.00000
  H15 H 0.30313 0.04049 0.98265 1.00000
  H16 H 0.19687 0.95951 0.48265 1.00000
  S1 S 0.12867 0.68410 0.13158 1.00000
  S2 S 0.37133 0.31590 0.63158 1.00000
  S3 S 0.87133 0.31590 0.86842 1.00000
  S4 S 0.62867 0.68410 0.36842 1.00000
  S5 S 0.35958 0.30656 0.11879 1.00000
  S6 S 0.14042 0.69344 0.61879 1.00000
  S7 S 0.64042 0.69344 0.88121 1.00000
  S8 S 0.85958 0.30656 0.38121 1.00000
  O1 O 0.98733 0.56551 0.12611 1.00000
  O2 O 0.51267 0.43449 0.62611 1.00000
  O3 O 0.01267 0.43449 0.87389 1.00000
  O4 O 0.48733 0.56551 0.37389 1.00000
  O5 O 0.21625 0.67955 0.00998 1.00000
  O6 O 0.28375 0.32045 0.50998 1.00000
  O7 O 0.78375 0.32045 0.99002 1.00000
  O8 O 0.71625 0.67955 0.49002 1.00000
  O9 O 0.09579 0.83355 0.14901 1.00000
  O10 O 0.40421 0.16645 0.64901 1.00000
  O11 O 0.90421 0.16645 0.85099 1.00000
  O12 O 0.59579 0.83355 0.35099 1.00000
  O13 O 0.22948 0.64551 0.23417 1.00000
  O14 O 0.27052 0.35449 0.73417 1.00000
  O15 O 0.77052 0.35449 0.76583 1.00000
  O16 O 0.72948 0.64551 0.26583 1.00000
  O17 O 0.51633 0.40185 0.11994 1.00000
  O18 O 0.98367 0.59815 0.61994 1.00000
  O19 O 0.48367 0.59815 0.88006 1.00000
  O20 O 0.01633 0.40185 0.38006 1.00000
  O21 O 0.36836 0.14608 0.10883 1.00000
  O22 O 0.13164 0.85392 0.60883 1.00000
  O23 O 0.63164 0.85392 0.89117 1.00000
  O24 O 0.86836 0.14608 0.39117 1.00000
  O25 O 0.27796 0.33047 0.23681 1.00000
  O26 O 0.22204 0.66953 0.73681 1.00000
  O27 O 0.72204 0.66953 0.76319 1.00000
  O28 O 0.77796 0.33047 0.26319 1.00000
  O29 O 0.27105 0.35057 0.01107 1.00000
  O30 O 0.22895 0.64943 0.51107 1.00000
  O31 O 0.72895 0.64943 0.98893 1.00000
  O32 O 0.77105 0.35057 0.48893 1.00000
  O33 O 0.93971 0.05484 0.15820 1.00000
  O34 O 0.56029 0.94516 0.65820 1.00000
  O35 O 0.06029 0.94516 0.84180 1.00000
  O36 O 0.43971 0.05484 0.34180 1.00000
  O37 O 0.70429 0.03023 0.09112 1.00000
  O38 O 0.79571 0.96977 0.59112 1.00000
  O39 O 0.29571 0.96977 0.90888 1.00000
  O40 O 0.20429 0.03023 0.40888 1.00000

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