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LaHoHg3

Alexandria ALEX

Alex-ID: agm005897239 · Space group: Cmcm (#63)

Basic Information

Formula
LaHoHg3
Alex-ID
agm005897239
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
266.77
ų
Cell a
3.6271
Å
Cell b
5.0008
Å
Cell c
14.8187
Å
α angle
90.00
°
β angle
97.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHoHg3
La
2.00 · 20.0%
Ho
2.00 · 20.0%
Hg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.4250
eV/atom
Corrected total energy
-25.4271
eV
Raw total energy
-25.4271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
9.3625
Total magnetisation
-0.4862
μB

Additional Information

Prototype ID

ABC3_4829_spg63

Decomposition

LaHg2 HoHg

Computed at

2023-07-04 11:37:11.735528

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: agm005897239).

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 agm005897239
data_agm005897239
_cell_length_a     3.62714
_cell_length_b     5.00081
_cell_length_c     14.81868
_cell_angle_alpha  90.00000
_cell_angle_beta   97.02972
_cell_angle_gamma  90.00000
_cell_volume       266.76968
_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 0.92356 0.75000 0.84713 1.00000
  La2 La 0.07644 0.25000 0.15287 1.00000
  Ho1 Ho 0.21041 0.75000 0.42082 1.00000
  Ho2 Ho 0.78959 0.25000 0.57918 1.00000
  Hg1 Hg 0.62451 0.75000 0.24902 1.00000
  Hg2 Hg 0.37549 0.25000 0.75098 1.00000
  Hg3 Hg 0.52473 0.75000 0.04945 1.00000
  Hg4 Hg 0.47527 0.25000 0.95055 1.00000
  Hg5 Hg 0.68457 0.25000 0.36914 1.00000
  Hg6 Hg 0.31543 0.75000 0.63086 1.00000
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