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LaCeHg

Alexandria ALEX

Alex-ID: agm005679117 · Space group: Pmm2 (#25)

Basic Information

Formula
LaCeHg
Alex-ID
agm005679117
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
172.48
ų
Cell a
6.0693
Å
Cell b
3.3384
Å
Cell c
10.4558
Å
α angle
89.97
°
β angle
125.50
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCeHg
La
2.00 · 33.3%
Ce
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1522
eV/atom
Formation energy
-0.1627
eV/atom
Corrected total energy
-23.4209
eV
Raw total energy
-23.4209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
12.0987
Total magnetisation
1.4788
μB

Additional Information

Prototype ID

ABC_701_spg51

Decomposition

Ce LaHg

Computed at

2023-06-19 11:07:31.774328

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: agm005679117).

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 agm005679117
data_agm005679117
_cell_length_a     6.06931
_cell_length_b     3.33841
_cell_length_c     10.45575
_cell_angle_alpha  89.97175
_cell_angle_beta   125.49726
_cell_angle_gamma  90.02098
_cell_volume       172.47859
_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
  La1 La 0.66757 0.32387 0.99368 1.00000
  La2 La 0.90497 0.32635 0.73082 1.00000
  Ce1 Ce 0.76787 0.32520 0.36433 1.00000
  Ce2 Ce 0.30759 0.32516 0.36342 1.00000
  Hg1 Hg 0.32093 0.82514 0.64655 1.00000
  Hg2 Hg 0.24136 0.82523 0.06714 1.00000
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