Navigation

HEAS Data Platform · Materials Science Database

Ce3HgPt

Alexandria ALEX

Alex-ID: agm005863085 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ce3HgPt
Alex-ID
agm005863085
Elements
3
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
517.20
ų
Cell a
6.6427
Å
Cell b
9.2860
Å
Cell c
9.2860
Å
α angle
64.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3HgPt
Ce
12.00 · 60.0%
Hg
4.00 · 20.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-0.4449
eV/atom
Corrected total energy
-105.9012
eV
Raw total energy
-105.9012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
52.3191
Total magnetisation
7.9553
μB

Additional Information

Prototype ID

ABC3_4896_spg63

Decomposition

Ce2Hg CePt

Computed at

2023-07-03 09:27:31.571353

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: agm005863085).

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 agm005863085
data_agm005863085
_cell_length_a     6.64269
_cell_length_b     9.28605
_cell_length_c     9.28605
_cell_angle_alpha  64.54501
_cell_angle_beta   89.99982
_cell_angle_gamma  89.99982
_cell_volume       517.19741
_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 0.53248 0.33404 0.84579 1.00000
  Ce2 Ce 0.96752 0.15421 0.66596 1.00000
  Ce3 Ce 0.46752 0.66596 0.15421 1.00000
  Ce4 Ce 0.03248 0.84579 0.33404 1.00000
  Ce5 Ce 0.03247 0.66596 0.15420 1.00000
  Ce6 Ce 0.46753 0.84580 0.33404 1.00000
  Ce7 Ce 0.96753 0.33404 0.84580 1.00000
  Ce8 Ce 0.53247 0.15420 0.66596 1.00000
  Ce9 Ce 0.49999 0.27223 0.27223 1.00000
  Ce10 Ce 0.00001 0.72777 0.72777 1.00000
  Ce11 Ce 0.50001 0.72777 0.72777 1.00000
  Ce12 Ce 0.99999 0.27223 0.27223 1.00000
  Hg1 Hg 0.25000 0.01782 0.98218 1.00000
  Hg2 Hg 0.75000 0.98218 0.01782 1.00000
  Hg3 Hg 0.25000 0.48360 0.51640 1.00000
  Hg4 Hg 0.75000 0.51640 0.48360 1.00000
  Pt1 Pt 0.74999 0.51485 0.00938 1.00000
  Pt2 Pt 0.75001 0.99062 0.48515 1.00000
  Pt3 Pt 0.25001 0.48515 0.99062 1.00000
  Pt4 Pt 0.24999 0.00938 0.51485 1.00000
Get direct link