Navigation

HEAS Data Platform · Materials Science Database

BaFeHgSbO7

Alexandria ALEX

Alex-ID: agm011361098 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
BaFeHgSbO7
Alex-ID
agm011361098
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
305.17
ų
Cell a
7.5650
Å
Cell b
7.5650
Å
Cell c
7.5650
Å
α angle
120.54
°
β angle
119.87
°
γ angle
89.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFeHgSbO7
Ba
2.00 · 9.1%
Fe
2.00 · 9.1%
Hg
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1928
eV/atom
Formation energy
-1.6643
eV/atom
Corrected total energy
-135.7674
eV
Raw total energy
-120.4693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
17.8152
Total magnetisation
5.9080
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Fe2HgO4 BaHgO2 Ba(SbO3)2 BaO10 HgO

Computed at

2024-07-12 20:00:12.146206

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: agm011361098).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm011361098
data_agm011361098
_cell_length_a     7.56502
_cell_length_b     7.56502
_cell_length_c     7.56502
_cell_angle_alpha  120.53776
_cell_angle_beta   119.87061
_cell_angle_gamma  89.64768
_cell_volume       305.17253
_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 0.50000 0.50000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  O1 O 0.58699 0.33699 0.25000 1.00000
  O2 O 0.41301 0.66301 0.75000 1.00000
  O3 O 0.93988 0.68988 0.25000 1.00000
  O4 O 0.31890 0.06890 0.25000 1.00000
  O5 O 0.93409 0.06827 0.25155 1.00000
  O6 O 0.31672 0.68254 0.24845 1.00000
  O7 O 0.93409 0.68254 0.86582 1.00000
  O8 O 0.31672 0.06827 0.63418 1.00000
  O9 O 0.06012 0.31012 0.75000 1.00000
  O10 O 0.68110 0.93110 0.75000 1.00000
  O11 O 0.06591 0.93173 0.74845 1.00000
  O12 O 0.68328 0.31746 0.75155 1.00000
  O13 O 0.06591 0.31746 0.13418 1.00000
  O14 O 0.68328 0.93173 0.36582 1.00000
Get direct link