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Pr2CdHg

Alexandria ALEX

Alex-ID: agm005607653 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pr2CdHg
Alex-ID
agm005607653
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
232.43
ų
Cell a
5.4679
Å
Cell b
6.7116
Å
Cell c
6.7116
Å
α angle
109.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CdHg
Pr
4.00 · 50.0%
Cd
2.00 · 25.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.3760
eV/atom
Corrected total energy
-24.7125
eV
Raw total energy
-24.7125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
8.4360
Total magnetisation
1.7796
μB

Additional Information

Prototype ID

ABC2_2883_spg63

Decomposition

Pr6Cd5Hg PrHg

Computed at

2023-07-11 21:10:50.031954

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: agm005607653).

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 agm005607653
data_agm005607653
_cell_length_a     5.46787
_cell_length_b     6.71161
_cell_length_c     6.71161
_cell_angle_alpha  109.32393
_cell_angle_beta   89.99988
_cell_angle_gamma  89.99988
_cell_volume       232.42818
_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 0.74999 0.62135 0.87122 1.00000
  Pr2 Pr 0.75001 0.12878 0.37865 1.00000
  Pr3 Pr 0.25001 0.37865 0.12878 1.00000
  Pr4 Pr 0.24999 0.87122 0.62135 1.00000
  Cd1 Cd 0.25000 0.87948 0.12052 1.00000
  Cd2 Cd 0.75000 0.12052 0.87948 1.00000
  Hg1 Hg 0.25000 0.36974 0.63026 1.00000
  Hg2 Hg 0.75000 0.63026 0.36974 1.00000
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