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Ba5PmHg6

Alexandria ALEX

Alex-ID: agm006117439 · Space group: Cmmm (#65)

Basic Information

Formula
Ba5PmHg6
Alex-ID
agm006117439
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
423.44
ų
Cell a
5.8200
Å
Cell b
8.2870
Å
Cell c
9.2601
Å
α angle
90.00
°
β angle
71.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5PmHg6
Pm
1.00 · 8.3%
Hg
6.00 · 50.0%
Ba
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.4599
eV/atom
Corrected total energy
-22.0492
eV
Raw total energy
-22.0492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PmHg BaHg

Computed at

2023-09-16 03:05:40.176800

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: agm006117439).

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 agm006117439
data_agm006117439
_cell_length_a     5.82003
_cell_length_b     8.28697
_cell_length_c     9.26008
_cell_angle_alpha  89.99999
_cell_angle_beta   71.46114
_cell_angle_gamma  90.00003
_cell_volume       423.44228
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.84450 0.76326 0.31192 1.00000
  Hg2 Hg 0.84450 0.23674 0.31192 1.00000
  Hg3 Hg 0.50000 0.22422 1.00000 1.00000
  Hg4 Hg 0.50000 0.77578 0.00000 1.00000
  Hg5 Hg 0.15550 0.76326 0.68808 1.00000
  Hg6 Hg 0.15550 0.23674 0.68808 1.00000
  Ba1 Ba 0.66791 0.50000 0.66337 1.00000
  Ba2 Ba 0.33175 0.00000 0.33735 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Ba4 Ba 0.66825 1.00000 0.66265 1.00000
  Ba5 Ba 0.33209 0.50000 0.33663 1.00000
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