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LaNd3Hg

Alexandria ALEX

Alex-ID: agm005773391 · Space group: C2/m (#12)

Basic Information

Formula
LaNd3Hg
Alex-ID
agm005773391
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.19
ų
Cell a
3.7576
Å
Cell b
5.7499
Å
Cell c
15.3517
Å
α angle
89.84
°
β angle
97.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd3Hg
La
2.00 · 20.0%
Nd
6.00 · 60.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-0.1542
eV/atom
Corrected total energy
-40.7532
eV
Raw total energy
-40.7532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0429
eV
DOS at Fermi level
12.9181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6235_spg63

Decomposition

LaNdHg Nd

Computed at

2023-07-04 13:39:06.658949

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: agm005773391).

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 agm005773391
data_agm005773391
_cell_length_a     3.75764
_cell_length_b     5.74987
_cell_length_c     15.35173
_cell_angle_alpha  89.83833
_cell_angle_beta   97.02976
_cell_angle_gamma  90.00000
_cell_volume       329.19319
_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 0.73351 0.75103 0.46703 1.00000
  La2 La 0.26649 0.24897 0.53297 1.00000
  Nd1 Nd 0.04744 0.26254 0.09489 1.00000
  Nd2 Nd 0.95256 0.73746 0.90511 1.00000
  Nd3 Nd 0.34185 0.75017 0.68370 1.00000
  Nd4 Nd 0.65815 0.24983 0.31630 1.00000
  Nd5 Nd 0.12660 0.75241 0.25320 1.00000
  Nd6 Nd 0.87340 0.24759 0.74680 1.00000
  Hg1 Hg 0.54062 0.77043 0.08124 1.00000
  Hg2 Hg 0.45938 0.22957 0.91876 1.00000
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