Sr6HoMn(BO3)6

Alexandria ALEX

Alex-ID: agm010830950 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula

Sr6HoMn(BO3)6

Alex-ID

agm010830950

Elements

Sites

Space group

R-3 (#148)

Crystal system

trigonal

Volume

409.46

Å³

Cell a

7.7828

Cell b

7.7828

Cell c

7.7828

α angle

105.30

β angle

105.30

γ angle

105.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr6HoMn(BO3)6

6.00 · 18.8%

1.00 · 3.1%

6.00 · 18.8%

18.00 · 56.3%

Energy & Stability

Energy above hull

0.0098

eV/atom

Formation energy

-3.1782

eV/atom

Corrected total energy

-254.8991

Raw total energy

-240.5770

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

7.1346

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

ABC6D6E18_2_spg148

Decomposition

Sr2B2O5 HoMnO3

Computed at

2024-11-14 03:27:16.340421

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: agm010830950).

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 agm010830950
data_agm010830950
_cell_length_a     7.78285
_cell_length_b     7.78285
_cell_length_c     7.78285
_cell_angle_alpha  105.29956
_cell_angle_beta   105.29956
_cell_angle_gamma  105.29956
_cell_volume       409.45961
_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 0.35060 0.73175 0.83718 1.00000
  Sr2 Sr 0.83718 0.35060 0.73175 1.00000
  Sr3 Sr 0.73175 0.83718 0.35060 1.00000
  Sr4 Sr 0.64940 0.26825 0.16282 1.00000
  Sr5 Sr 0.16282 0.64940 0.26825 1.00000
  Sr6 Sr 0.26825 0.16282 0.64940 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  B1 B 0.37973 0.04600 0.29402 1.00000
  B2 B 0.29402 0.37973 0.04600 1.00000
  B3 B 0.04600 0.29402 0.37973 1.00000
  B4 B 0.70598 0.62027 0.95400 1.00000
  B5 B 0.95400 0.70598 0.62027 1.00000
  B6 B 0.62027 0.95400 0.70598 1.00000
  O1 O 0.43102 0.50365 0.22395 1.00000
  O2 O 0.22395 0.43102 0.50365 1.00000
  O3 O 0.81287 0.01489 0.72874 1.00000
  O4 O 0.01489 0.72874 0.81287 1.00000
  O5 O 0.72874 0.81287 0.01489 1.00000
  O6 O 0.27126 0.18713 0.98511 1.00000
  O7 O 0.18713 0.98511 0.27126 1.00000
  O8 O 0.98511 0.27126 0.18713 1.00000
  O9 O 0.54696 0.06884 0.80769 1.00000
  O10 O 0.06884 0.80769 0.54696 1.00000
  O11 O 0.80769 0.54696 0.06884 1.00000
  O12 O 0.45304 0.93116 0.19231 1.00000
  O13 O 0.93116 0.19231 0.45304 1.00000
  O14 O 0.19231 0.45304 0.93116 1.00000
  O15 O 0.49635 0.77605 0.56898 1.00000
  O16 O 0.77605 0.56898 0.49635 1.00000
  O17 O 0.56898 0.49635 0.77605 1.00000
  O18 O 0.50365 0.22395 0.43102 1.00000

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