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Ba2CaPr2Hg5

Alexandria ALEX

Alex-ID: agm005144492 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ba2CaPr2Hg5
Alex-ID
agm005144492
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
654.34
ų
Cell a
4.2572
Å
Cell b
12.3976
Å
Cell c
12.3976
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CaPr2Hg5
Ba
4.00 · 20.0%
Ca
2.00 · 10.0%
Pr
4.00 · 20.0%
Hg
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
-0.3594
eV/atom
Corrected total energy
-41.6280
eV
Raw total energy
-41.6280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

CaPrHg2 BaHg PrHg

Computed at

2022-07-14 17:10:47.573153

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: agm005144492).

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 agm005144492
data_agm005144492
_cell_length_a     4.25720
_cell_length_b     12.39763
_cell_length_c     12.39763
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       654.33793
_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 0.67100 0.17100 1.00000
  Ba2 Ba 0.00000 0.32900 0.82900 1.00000
  Ba3 Ba 0.00000 0.17100 0.32900 1.00000
  Ba4 Ba 0.00000 0.82900 0.67100 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.13093 0.63093 1.00000
  Pr2 Pr 0.00000 0.86907 0.36907 1.00000
  Pr3 Pr 0.00000 0.63093 0.86907 1.00000
  Pr4 Pr 0.00000 0.36907 0.13093 1.00000
  Hg1 Hg 0.50000 0.18303 0.07195 1.00000
  Hg2 Hg 0.50000 0.81697 0.92805 1.00000
  Hg3 Hg 0.50000 0.07195 0.81697 1.00000
  Hg4 Hg 0.50000 0.68303 0.42805 1.00000
  Hg5 Hg 0.50000 0.92805 0.18303 1.00000
  Hg6 Hg 0.50000 0.31697 0.57195 1.00000
  Hg7 Hg 0.50000 0.57195 0.68303 1.00000
  Hg8 Hg 0.50000 0.42805 0.31697 1.00000
  Hg9 Hg 0.50000 0.50000 0.00000 1.00000
  Hg10 Hg 0.50000 0.00000 0.50000 1.00000
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