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La2Sm3Hg4

Alexandria ALEX

Alex-ID: agm005641308 · Space group: P-3m1 (#164)

Basic Information

Formula
La2Sm3Hg4
Alex-ID
agm005641308
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
264.02
ų
Cell a
5.3697
Å
Cell b
5.3680
Å
Cell c
10.5772
Å
α angle
90.02
°
β angle
89.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm3Hg4
La
2.00 · 22.2%
Sm
3.00 · 33.3%
Hg
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.3568
eV/atom
Corrected total energy
-28.6808
eV
Raw total energy
-28.6808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
9.6882
Total magnetisation
0.4291
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Sm2Hg SmHg LaHg

Computed at

2023-06-30 20:01:07.165676

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: agm005641308).

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 agm005641308
data_agm005641308
_cell_length_a     5.36967
_cell_length_b     5.36800
_cell_length_c     10.57717
_cell_angle_alpha  90.01554
_cell_angle_beta   89.99345
_cell_angle_gamma  59.99336
_cell_volume       264.01657
_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 0.33301 0.33354 0.78723 1.00000
  La2 La 0.66699 0.66646 0.21277 1.00000
  Sm1 Sm 0.33350 0.33313 0.41582 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.66650 0.66687 0.58418 1.00000
  Hg1 Hg 0.66647 0.66678 0.89790 1.00000
  Hg2 Hg 0.00020 0.99978 0.35211 1.00000
  Hg3 Hg 0.99980 0.00022 0.64789 1.00000
  Hg4 Hg 0.33353 0.33322 0.10210 1.00000
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