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La(YHg)2

Alexandria ALEX

Alex-ID: agm005966413 · Space group: Cmcm (#63)

Basic Information

Formula
La(YHg)2
Alex-ID
agm005966413
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
287.06
ų
Cell a
3.7761
Å
Cell b
5.4674
Å
Cell c
14.0319
Å
α angle
90.00
°
β angle
97.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(YHg)2
La
2.00 · 20.0%
Y
4.00 · 40.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.3673
eV/atom
Corrected total energy
-40.8236
eV
Raw total energy
-40.8236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6014
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C2_1487_spg63

Decomposition

Y2Hg LaHg

Computed at

2023-08-04 13:04:13.158995

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: agm005966413).

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 agm005966413
data_agm005966413
_cell_length_a     3.77609
_cell_length_b     5.46736
_cell_length_c     14.03190
_cell_angle_alpha  90.00000
_cell_angle_beta   97.72515
_cell_angle_gamma  90.00000
_cell_volume       287.06296
_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 0.85359 0.75000 0.70985 1.00000
  La2 La 0.14641 0.25000 0.29015 1.00000
  Y1 Y 0.04835 0.75000 0.09616 1.00000
  Y2 Y 0.95165 0.25000 0.90384 1.00000
  Y3 Y 0.23542 0.75000 0.47102 1.00000
  Y4 Y 0.76458 0.25000 0.52898 1.00000
  Hg1 Hg 0.64439 0.75000 0.28782 1.00000
  Hg2 Hg 0.35561 0.25000 0.71218 1.00000
  Hg3 Hg 0.45639 0.75000 0.91189 1.00000
  Hg4 Hg 0.54361 0.25000 0.08811 1.00000
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