Navigation

HEAS Data Platform · Materials Science Database

Ba2HgGeSe5

Alexandria ALEX

Alex-ID: agm005149356 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2HgGeSe5
Alex-ID
agm005149356
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
554.03
ų
Cell a
4.2164
Å
Cell b
10.5763
Å
Cell c
12.6782
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2HgGeSe5
Ba
4.00 · 22.2%
Hg
2.00 · 11.1%
Ge
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-1.0024
eV/atom
Corrected total energy
-70.5966
eV
Raw total energy
-70.5966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
6.3363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ba2GeSe4 HgSe

Computed at

2023-01-07 21:07:03.495321

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: agm005149356).

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 agm005149356
data_agm005149356
_cell_length_a     4.21641
_cell_length_b     10.57628
_cell_length_c     12.67822
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.49797
_cell_volume       554.02543
_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 0.88312 0.76624 0.79954 1.00000
  Ba2 Ba 0.12524 0.25048 0.68213 1.00000
  Ba3 Ba 0.11688 0.23376 0.29954 1.00000
  Ba4 Ba 0.87476 0.74952 0.18213 1.00000
  Hg1 Hg 0.76656 0.53313 0.54263 1.00000
  Hg2 Hg 0.23344 0.46687 0.04263 1.00000
  Ge1 Ge 0.56498 0.12996 0.93502 1.00000
  Ge2 Ge 0.43502 0.87004 0.43502 1.00000
  Se1 Se 0.35765 0.71531 0.99027 1.00000
  Se2 Se 0.67454 0.34908 0.88441 1.00000
  Se3 Se 0.50813 0.01627 0.77127 1.00000
  Se4 Se 0.28657 0.57313 0.67936 1.00000
  Se5 Se 0.96638 0.93276 0.53933 1.00000
  Se6 Se 0.64235 0.28469 0.49027 1.00000
  Se7 Se 0.32546 0.65092 0.38441 1.00000
  Se8 Se 0.49187 0.98373 0.27127 1.00000
  Se9 Se 0.71343 0.42687 0.17936 1.00000
  Se10 Se 0.03362 0.06724 0.03933 1.00000
Get direct link