Navigation

HEAS Data Platform · Materials Science Database

Ce3MgHg4

Alexandria ALEX

Alex-ID: agm005968720 · Space group: P4/mmm (#123)

Basic Information

Formula
Ce3MgHg4
Alex-ID
agm005968720
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
202.32
ų
Cell a
3.4526
Å
Cell b
3.4526
Å
Cell c
16.9719
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3MgHg4
Mg
1.00 · 12.5%
Hg
4.00 · 50.0%
Ce
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.2699
eV/atom
Corrected total energy
-22.9995
eV
Raw total energy
-22.9995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.5698
Total magnetisation
3.2273
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

CeMgHg2 CeHg

Computed at

2023-10-20 02:02:50

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: agm005968720).

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 agm005968720
data_agm005968720
_cell_length_a     3.45263
_cell_length_b     3.45263
_cell_length_c     16.97194
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.31719
_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
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.89574 1.00000
  Hg2 Hg 0.00000 0.00000 0.10426 1.00000
  Hg3 Hg 0.00000 0.00000 0.36725 1.00000
  Hg4 Hg 0.00000 0.00000 0.63275 1.00000
  Ce1 Ce 0.50000 0.50000 0.23514 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.76486 1.00000
Get direct link