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La(TmHg4)2

Alexandria ALEX

Alex-ID: agm005992628 · Space group: Immm (#71)

Basic Information

Formula
La(TmHg4)2
Alex-ID
agm005992628
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
281.13
ų
Cell a
5.1307
Å
Cell b
7.3574
Å
Cell c
8.6933
Å
α angle
115.03
°
β angle
107.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(TmHg4)2
La
1.00 · 9.1%
Tm
2.00 · 18.2%
Hg
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.2585
eV/atom
Corrected total energy
-19.6017
eV
Raw total energy
-19.6017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1013_spg71

Decomposition

TmHg3 Tm3Hg5 LaHg3

Computed at

2023-10-20 15:47:16

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: agm005992628).

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 agm005992628
data_agm005992628
_cell_length_a     5.13066
_cell_length_b     7.35744
_cell_length_c     8.69326
_cell_angle_alpha  115.02838
_cell_angle_beta   107.16316
_cell_angle_gamma  90.00004
_cell_volume       281.13233
_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 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.18740 0.68734 0.37479 1.00000
  Tm2 Tm 0.81260 0.31266 0.62521 1.00000
  Hg1 Hg 0.65794 0.87205 0.31589 1.00000
  Hg2 Hg 0.34212 0.55621 0.68425 1.00000
  Hg3 Hg 0.15554 0.15562 0.31108 1.00000
  Hg4 Hg 0.99997 0.29737 0.99994 1.00000
  Hg5 Hg 0.84446 0.84438 0.68892 1.00000
  Hg6 Hg 0.65788 0.44379 0.31575 1.00000
  Hg7 Hg 0.34206 0.12795 0.68411 1.00000
  Hg8 Hg 0.00003 0.70263 0.00006 1.00000
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