Navigation

HEAS Data Platform · Materials Science Database

Ce7HgPt2

Alexandria ALEX

Alex-ID: agm003512092 · Space group: Cmmm (#65)

Basic Information

Formula
Ce7HgPt2
Alex-ID
agm003512092
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
319.41
ų
Cell a
5.4114
Å
Cell b
8.0564
Å
Cell c
8.0564
Å
α angle
114.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7HgPt2
Ce
7.00 · 70.0%
Hg
1.00 · 10.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3354
eV/atom
Formation energy
-0.1547
eV/atom
Corrected total energy
-55.6210
eV
Raw total energy
-55.6210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
35.8107
Total magnetisation
6.5469
μB

Additional Information

Prototype ID

AB2C7_123_spg65

Decomposition

Ce2Hg Ce CePt

Computed at

2022-03-12 18:41:53.246398

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: agm003512092).

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 agm003512092
data_agm003512092
_cell_length_a     5.41138
_cell_length_b     8.05639
_cell_length_c     8.05640
_cell_angle_alpha  114.57642
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.40979
_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 0.00000 0.71954 0.28046 1.00000
  Ce2 Ce 0.00000 0.28046 0.71954 1.00000
  Ce3 Ce 0.50000 0.05982 0.27123 1.00000
  Ce4 Ce 0.50000 0.94018 0.72877 1.00000
  Ce5 Ce 0.50000 0.27123 0.05982 1.00000
  Ce6 Ce 0.50000 0.72877 0.94018 1.00000
  Ce7 Ce 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.70218 0.29782 1.00000
  Pt2 Pt 0.50000 0.29782 0.70218 1.00000
Get direct link