Navigation

HEAS Data Platform · Materials Science Database

CeNdHg4

Alexandria ALEX

Alex-ID: agm069909534 · Space group: P6/mmm (#191)

Basic Information

Formula
CeNdHg4
Alex-ID
agm069909534
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
152.80
ų
Cell a
5.0846
Å
Cell b
5.0846
Å
Cell c
6.8246
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNdHg4
Ce
1.00 · 16.7%
Nd
1.00 · 16.7%
Hg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.3557
eV/atom
Corrected total energy
-14.2843
eV
Raw total energy
-14.2843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9645
Total magnetisation
1.3869
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

NdHg2 CeHg2

Computed at

2025-04-14 10:04:10

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: agm069909534).

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 agm069909534
data_agm069909534
_cell_length_a     5.08462
_cell_length_b     5.08462
_cell_length_c     6.82464
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       152.80159
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.66667 0.33333 0.24626 1.00000
  Hg2 Hg 0.33333 0.66667 0.75374 1.00000
  Hg3 Hg 0.66667 0.33333 0.75374 1.00000
  Hg4 Hg 0.33333 0.66667 0.24626 1.00000
Get direct link