HfSc2Bi2O9

Alexandria ALEX

Alex-ID: agm010950485 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

HfSc2Bi2O9

Alex-ID

agm010950485

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

366.47

Å³

Cell a

5.5830

Cell b

5.3585

Cell c

12.5923

α angle

76.60

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

HfSc2Bi2O9

2.00 · 7.1%

4.00 · 14.3%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0852

eV/atom

Formation energy

-2.8289

eV/atom

Corrected total energy

-229.2138

Raw total energy

-216.5726

Electronic Structure

Indirect band gap

0.2945

Direct band gap

0.3834

DOS at Fermi level

-0.0682

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D9_70_spg4

Decomposition

Sc2O3 HfO2 BiO2

Computed at

2024-06-24 11:32:28.242005

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: agm010950485).

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 agm010950485
data_agm010950485
_cell_length_a     5.58304
_cell_length_b     5.35849
_cell_length_c     12.59234
_cell_angle_alpha  76.60452
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       366.47119
_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
  Hf1 Hf 0.45509 0.13533 0.65965 1.00000
  Hf2 Hf 0.95509 0.86467 0.34035 1.00000
  Sc1 Sc 0.50494 0.70638 0.51083 1.00000
  Sc2 Sc 0.00494 0.29362 0.48917 1.00000
  Sc3 Sc 0.45555 0.34509 0.33390 1.00000
  Sc4 Sc 0.95555 0.65491 0.66610 1.00000
  Bi1 Bi 0.60229 0.95250 0.11303 1.00000
  Bi2 Bi 0.57975 0.52741 0.88491 1.00000
  Bi3 Bi 0.10229 0.04750 0.88697 1.00000
  Bi4 Bi 0.07975 0.47259 0.11509 1.00000
  O1 O 0.28815 0.16086 0.02984 1.00000
  O2 O 0.25677 0.69510 0.96152 1.00000
  O3 O 0.78815 0.83914 0.97016 1.00000
  O4 O 0.75677 0.30490 0.03848 1.00000
  O5 O 0.35816 0.07946 0.50535 1.00000
  O6 O 0.85816 0.92054 0.49465 1.00000
  O7 O 0.10875 0.21518 0.31338 1.00000
  O8 O 0.11493 0.94580 0.72646 1.00000
  O9 O 0.60875 0.78482 0.68662 1.00000
  O10 O 0.61493 0.05420 0.27354 1.00000
  O11 O 0.44821 0.59015 0.17901 1.00000
  O12 O 0.44443 0.18796 0.81718 1.00000
  O13 O 0.94821 0.40985 0.82099 1.00000
  O14 O 0.94443 0.81204 0.18282 1.00000
  O15 O 0.23339 0.62276 0.39584 1.00000
  O16 O 0.22971 0.46687 0.60318 1.00000
  O17 O 0.73339 0.37724 0.60416 1.00000
  O18 O 0.72971 0.53313 0.39682 1.00000

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