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BaPr5Hg6

Alexandria ALEX

Alex-ID: agm006117429 · Space group: Immm (#71)

Basic Information

Formula
BaPr5Hg6
Alex-ID
agm006117429
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
360.01
ų
Cell a
5.5278
Å
Cell b
7.8423
Å
Cell c
9.5907
Å
α angle
114.13
°
β angle
106.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPr5Hg6
Pr
5.00 · 41.7%
Ba
1.00 · 8.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.4195
eV/atom
Corrected total energy
-33.0420
eV
Raw total energy
-33.0420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
12.6765
Total magnetisation
1.3325
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

PrHg BaHg

Computed at

2023-08-19 00:43:15.178114

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: agm006117429).

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 agm006117429
data_agm006117429
_cell_length_a     5.52785
_cell_length_b     7.84225
_cell_length_c     9.59071
_cell_angle_alpha  114.13321
_cell_angle_beta   106.75061
_cell_angle_gamma  89.99737
_cell_volume       360.01064
_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
  Pr1 Pr 0.33875 0.83875 0.67751 1.00000
  Pr2 Pr 0.66924 0.66924 0.33848 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.33076 0.33076 0.66152 1.00000
  Pr5 Pr 0.66125 0.16125 0.32249 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.17402 0.43590 0.34795 1.00000
  Hg2 Hg 0.17392 0.91205 0.34795 1.00000
  Hg3 Hg 0.49999 0.27300 0.00000 1.00000
  Hg4 Hg 0.50001 0.72700 0.00000 1.00000
  Hg5 Hg 0.82608 0.08795 0.65205 1.00000
  Hg6 Hg 0.82598 0.56410 0.65205 1.00000
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