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BaPr2(SnHg)2

Alexandria ALEX

Alex-ID: agm004550150 · Space group: R-3m (#166)

Basic Information

Formula
BaPr2(SnHg)2
Alex-ID
agm004550150
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
228.77
ų
Cell a
5.1876
Å
Cell b
5.1876
Å
Cell c
10.2626
Å
α angle
75.36
°
β angle
75.36
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPr2(SnHg)2
Ba
1.00 · 14.3%
Pr
2.00 · 28.6%
Sn
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2447
eV/atom
Formation energy
-0.4035
eV/atom
Corrected total energy
-23.0425
eV
Raw total energy
-23.0425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
6.5404
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D2_72_spg166

Decomposition

BaHg2 PrSn

Computed at

2022-06-23 01:58:27.883784

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: agm004550150).

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 agm004550150
data_agm004550150
_cell_length_a     5.18765
_cell_length_b     5.18765
_cell_length_c     10.26261
_cell_angle_alpha  75.35999
_cell_angle_beta   75.35999
_cell_angle_gamma  60.00000
_cell_volume       228.76993
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.13322 0.13322 0.60035 1.00000
  Pr2 Pr 0.86678 0.86678 0.39965 1.00000
  Sn1 Sn 0.74356 0.74356 0.76932 1.00000
  Sn2 Sn 0.25644 0.25644 0.23068 1.00000
  Hg1 Hg 0.56814 0.56814 0.29557 1.00000
  Hg2 Hg 0.43186 0.43186 0.70443 1.00000
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