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Ba2HgIr

Alexandria ALEX

Alex-ID: agm004058613 · Space group: Imm2 (#44)

Basic Information

Formula
Ba2HgIr
Alex-ID
agm004058613
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
128.80
ų
Cell a
7.0007
Å
Cell b
7.0007
Å
Cell c
5.3078
Å
α angle
67.71
°
β angle
67.71
°
γ angle
32.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2HgIr
Ir
1.00 · 25.0%
Hg
1.00 · 25.0%
Ba
2.00 · 50.0%

Energy & Stability

Energy above hull
0.2814
eV/atom
Formation energy
-0.0729
eV/atom
Corrected total energy
-13.3588
eV
Raw total energy
-13.3588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.1301
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC2_21_spg71

Decomposition

BaHg BaIr

Computed at

2022-05-06 07:27:27

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: agm004058613).

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 agm004058613
data_agm004058613
_cell_length_a     7.00070
_cell_length_b     7.00070
_cell_length_c     5.30783
_cell_angle_alpha  67.70793
_cell_angle_beta   67.70793
_cell_angle_gamma  32.61509
_cell_volume       128.79554
_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
  Ir1 Ir 0.23445 0.23445 0.26576 1.00000
  Hg1 Hg 0.56606 0.56606 0.43378 1.00000
  Ba1 Ba 0.94811 0.94811 0.05188 1.00000
  Ba2 Ba 0.75138 0.75138 0.74858 1.00000
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