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Ba5Hg2RhF

Alexandria ALEX

Alex-ID: agm005152180 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba5Hg2RhF
Alex-ID
agm005152180
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
704.18
ų
Cell a
4.6528
Å
Cell b
10.4474
Å
Cell c
14.8593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Hg2RhF
Ba
10.00 · 55.6%
Hg
4.00 · 22.2%
Rh
2.00 · 11.1%
F
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.9415
eV/atom
Corrected total energy
-55.1629
eV
Raw total energy
-55.1629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
13.5166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ba5HgRh2 Ba3Rh BaHg BaF2

Computed at

2023-01-21 01:04:46.601851

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: agm005152180).

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 agm005152180
data_agm005152180
_cell_length_a     4.65282
_cell_length_b     10.44745
_cell_length_c     14.85930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.86634
_cell_volume       704.17663
_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 0.35271 0.70542 0.00741 1.00000
  Ba2 Ba 0.69275 0.38550 0.88268 1.00000
  Ba3 Ba 0.49904 0.99809 0.78032 1.00000
  Ba4 Ba 0.28536 0.57072 0.66462 1.00000
  Ba5 Ba 0.94493 0.88987 0.52092 1.00000
  Ba6 Ba 0.64729 0.29458 0.50741 1.00000
  Ba7 Ba 0.30725 0.61450 0.38268 1.00000
  Ba8 Ba 0.50096 0.00191 0.28032 1.00000
  Ba9 Ba 0.71464 0.42928 0.16462 1.00000
  Ba10 Ba 0.05507 0.11013 0.02092 1.00000
  Hg1 Hg 0.87108 0.74217 0.81702 1.00000
  Hg2 Hg 0.10846 0.21691 0.68922 1.00000
  Hg3 Hg 0.12892 0.25783 0.31702 1.00000
  Hg4 Hg 0.89154 0.78309 0.18922 1.00000
  Rh1 Rh 0.79371 0.58743 0.52469 1.00000
  Rh2 Rh 0.20629 0.41257 0.02469 1.00000
  F1 F 0.55897 0.11794 0.93708 1.00000
  F2 F 0.44103 0.88206 0.43708 1.00000
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