Navigation

HEAS Data Platform · Materials Science Database

CePaHgC

Alexandria ALEX

Alex-ID: agm005200772 · Space group: R3m (#160)

Basic Information

Formula
CePaHgC
Alex-ID
agm005200772
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
87.84
ų
Cell a
3.5053
Å
Cell b
3.5058
Å
Cell c
8.4979
Å
α angle
90.00
°
β angle
101.88
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePaHgC
Ce
1.00 · 25.0%
Pa
1.00 · 25.0%
Hg
1.00 · 25.0%
C
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-0.2507
eV/atom
Corrected total energy
-26.0200
eV
Raw total energy
-26.0200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
5.6276
Total magnetisation
0.8156
μB

Additional Information

Prototype ID

ABCD_347_spg1

Decomposition

PaC CeHg

Computed at

2022-07-10 10:06:59.335296

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: agm005200772).

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 agm005200772
data_agm005200772
_cell_length_a     3.50526
_cell_length_b     3.50584
_cell_length_c     8.49787
_cell_angle_alpha  90.00022
_cell_angle_beta   101.87927
_cell_angle_gamma  120.00456
_cell_volume       87.84228
_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
  Ce1 Ce 0.51860 0.15725 0.69084 1.00000
  Pa1 Pa 0.08403 0.93996 0.03969 1.00000
  Hg1 Hg 0.96550 0.38075 0.36150 1.00000
  C1 C 0.30977 0.55283 0.87764 1.00000
Get direct link