Ba9(HoSe6)2

Alexandria ALEX

Alex-ID: agm007992555 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Ba9(HoSe6)2

Alex-ID

agm007992555

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

817.50

Å³

Cell a

7.9696

Cell b

7.9696

Cell c

15.0979

α angle

84.96

β angle

84.96

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba9(HoSe6)2

9.00 · 39.1%

2.00 · 8.7%

12.00 · 52.2%

Energy & Stability

Energy above hull

0.0602

eV/atom

Formation energy

-1.9658

eV/atom

Corrected total energy

-113.5620

Raw total energy

-113.5620

Electronic Structure

Indirect band gap

1.9083

Direct band gap

2.1433

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B9C12_1_spg12

Decomposition

Ba(HoSe2)2 BaSe

Computed at

2024-03-07 23:13:36.971242

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: agm007992555).

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 agm007992555
data_agm007992555
_cell_length_a     7.96964
_cell_length_b     7.96964
_cell_length_c     15.09795
_cell_angle_alpha  84.95617
_cell_angle_beta   84.95617
_cell_angle_gamma  120.00344
_cell_volume       817.50495
_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
  Ba1 Ba 0.75658 0.75658 0.76575 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ba3 Ba 0.07803 0.39943 0.76583 1.00000
  Ba4 Ba 0.83061 0.16939 0.50000 1.00000
  Ba5 Ba 0.60057 0.92197 0.23417 1.00000
  Ba6 Ba 0.16939 0.83061 0.50000 1.00000
  Ba7 Ba 0.92197 0.60057 0.23417 1.00000
  Ba8 Ba 0.39943 0.07803 0.76583 1.00000
  Ba9 Ba 0.24342 0.24342 0.23425 1.00000
  Ho1 Ho 0.33330 0.66670 0.00000 1.00000
  Ho2 Ho 0.66670 0.33330 0.00000 1.00000
  Se1 Se 0.66888 0.03418 0.89768 1.00000
  Se2 Se 0.45558 0.78843 0.63473 1.00000
  Se3 Se 0.03418 0.66888 0.89768 1.00000
  Se4 Se 0.21157 0.54442 0.36527 1.00000
  Se5 Se 0.78843 0.45558 0.63473 1.00000
  Se6 Se 0.96582 0.33112 0.10232 1.00000
  Se7 Se 0.39922 0.39922 0.89771 1.00000
  Se8 Se 0.54442 0.21157 0.36527 1.00000
  Se9 Se 0.12320 0.12320 0.62866 1.00000
  Se10 Se 0.33112 0.96582 0.10232 1.00000
  Se11 Se 0.87680 0.87680 0.37134 1.00000
  Se12 Se 0.60078 0.60078 0.10229 1.00000

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