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CaPr2Hg3

Alexandria ALEX

Alex-ID: agm060154748 · Space group: P2_1/m (#11)

Basic Information

Formula
CaPr2Hg3
Alex-ID
agm060154748
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
340.60
ų
Cell a
5.3950
Å
Cell b
6.6806
Å
Cell c
9.4506
Å
α angle
89.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr2Hg3
Ca
2.00 · 16.7%
Pr
4.00 · 33.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.4785
eV/atom
Corrected total energy
-31.0472
eV
Raw total energy
-31.0472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
11.2284
Total magnetisation
0.0068
μB

Additional Information

Prototype ID

AB2C3_199_spg63

Decomposition

CaPrHg2 PrHg

Computed at

2024-10-26 11:51:21.620876

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: agm060154748).

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 agm060154748
data_agm060154748
_cell_length_a     5.39496
_cell_length_b     6.68065
_cell_length_c     9.45056
_cell_angle_alpha  89.38652
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.59627
_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
  Ca1 Ca 0.75000 0.16049 0.91989 1.00000
  Ca2 Ca 0.25000 0.83951 0.08011 1.00000
  Pr1 Pr 0.25000 0.49417 0.75542 1.00000
  Pr2 Pr 0.75000 0.50583 0.24458 1.00000
  Pr3 Pr 0.25000 0.16410 0.41378 1.00000
  Pr4 Pr 0.75000 0.83590 0.58622 1.00000
  Hg1 Hg 0.25000 0.33448 0.08386 1.00000
  Hg2 Hg 0.75000 0.33283 0.58587 1.00000
  Hg3 Hg 0.75000 0.99920 0.25038 1.00000
  Hg4 Hg 0.75000 0.66552 0.91614 1.00000
  Hg5 Hg 0.25000 0.00080 0.74962 1.00000
  Hg6 Hg 0.25000 0.66717 0.41413 1.00000
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