Sr2Ca4Ho3(SbO6)3

Alexandria ALEX

Alex-ID: agm010164643 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr2Ca4Ho3(SbO6)3

Alex-ID

agm010164643

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

415.98

Å³

Cell a

5.7723

Cell b

5.8406

Cell c

12.9537

α angle

102.83

β angle

101.95

γ angle

90.27

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2Ca4Ho3(SbO6)3

2.00 · 6.7%

4.00 · 13.3%

3.00 · 10.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0242

eV/atom

Formation energy

-3.1051

eV/atom

Corrected total energy

-219.8920

Raw total energy

-207.2508

Electronic Structure

Indirect band gap

3.5922

Direct band gap

3.7034

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C3D4E18_2_spg1

Decomposition

Ca2HoSbO6 Sr2HoSbO6

Computed at

2025-01-27 20:30:50

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: agm010164643).

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 agm010164643
data_agm010164643
_cell_length_a     5.77225
_cell_length_b     5.84063
_cell_length_c     12.95372
_cell_angle_alpha  102.83316
_cell_angle_beta   101.95491
_cell_angle_gamma  90.27179
_cell_volume       415.98234
_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
  Sr1 Sr 0.08339 0.09122 0.67139 1.00000
  Sr2 Sr 0.41703 0.42927 0.33794 1.00000
  Ca1 Ca 0.26090 0.22578 0.99340 1.00000
  Ca2 Ca 0.58413 0.56897 0.65750 1.00000
  Ca3 Ca 0.92450 0.89718 0.32204 1.00000
  Ca4 Ca 0.73673 0.77496 0.00750 1.00000
  Ho1 Ho 0.83684 0.33223 0.16444 1.00000
  Ho2 Ho 0.16098 0.66546 0.83480 1.00000
  Ho3 Ho 0.50218 0.00157 0.50014 1.00000
  Sb1 Sb 0.00006 0.49913 0.50009 1.00000
  Sb2 Sb 0.33646 0.83055 0.16467 1.00000
  Sb3 Sb 0.66350 0.17060 0.83542 1.00000
  O1 O 0.03504 0.00339 0.16121 1.00000
  O2 O 0.36485 0.34584 0.83888 1.00000
  O3 O 0.70782 0.68342 0.50407 1.00000
  O4 O 0.96544 0.48615 0.34101 1.00000
  O5 O 0.31748 0.81663 0.00739 1.00000
  O6 O 0.63413 0.16327 0.67727 1.00000
  O7 O 0.29700 0.32161 0.50696 1.00000
  O8 O 0.63894 0.65844 0.16914 1.00000
  O9 O 0.96291 0.99544 0.84147 1.00000
  O10 O 0.35077 0.86323 0.32398 1.00000
  O11 O 0.67921 0.17617 0.99201 1.00000
  O12 O 0.01508 0.52649 0.65925 1.00000
  O13 O 0.85753 0.47956 0.87438 1.00000
  O14 O 0.20920 0.79298 0.53021 1.00000
  O15 O 0.53906 0.12998 0.19645 1.00000
  O16 O 0.14966 0.51877 0.13165 1.00000
  O17 O 0.46404 0.86113 0.79364 1.00000
  O18 O 0.80514 0.19058 0.46170 1.00000

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