Navigation

HEAS Data Platform · Materials Science Database

PrHgC

Alexandria ALEX

Alex-ID: agm005681285 · Space group: C2/m (#12)

Basic Information

Formula
PrHgC
Alex-ID
agm005681285
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.84
ų
Cell a
3.8573
Å
Cell b
4.3804
Å
Cell c
9.6470
Å
α angle
105.36
°
β angle
90.00
°
γ angle
116.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHgC
Pr
2.00 · 33.3%
Hg
2.00 · 33.3%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.2562
eV/atom
Corrected total energy
-30.2746
eV
Raw total energy
-30.2746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
2.5616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7368_spg12

Decomposition

Pr3Hg4 Pr2HgC2 C

Computed at

2023-06-17 03:09:25.371133

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: agm005681285).

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 agm005681285
data_agm005681285
_cell_length_a     3.85728
_cell_length_b     4.38042
_cell_length_c     9.64696
_cell_angle_alpha  105.35737
_cell_angle_beta   90.00015
_cell_angle_gamma  116.12227
_cell_volume       139.83876
_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 0.08951 0.17901 0.84523 1.00000
  Pr2 Pr 0.91049 0.82099 0.15477 1.00000
  Hg1 Hg 0.31526 0.63052 0.40501 1.00000
  Hg2 Hg 0.68474 0.36948 0.59499 1.00000
  C1 C 0.58747 0.17495 0.03407 1.00000
  C2 C 0.41253 0.82505 0.96593 1.00000
Get direct link