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La2(ZrHg)3

Alexandria ALEX

Alex-ID: agm009431387 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
La2(ZrHg)3
Alex-ID
agm009431387
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
198.85
ų
Cell a
10.3997
Å
Cell b
10.3997
Å
Cell c
10.3997
Å
α angle
155.30
°
β angle
154.94
°
γ angle
35.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(ZrHg)3
La
2.00 · 25.0%
Zr
3.00 · 37.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2677
eV/atom
Formation energy
-0.0515
eV/atom
Corrected total energy
-36.9945
eV
Raw total energy
-36.9945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
8.8195
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

Zr3Hg LaHg

Computed at

2024-07-14 18:48:53.246201

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: agm009431387).

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 agm009431387
data_agm009431387
_cell_length_a     10.39973
_cell_length_b     10.39973
_cell_length_c     10.39973
_cell_angle_alpha  155.29958
_cell_angle_beta   154.93953
_cell_angle_gamma  35.47524
_cell_volume       198.85051
_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 0.23325 0.23325 0.00000 1.00000
  La2 La 0.76675 0.76675 0.00000 1.00000
  Zr1 Zr 0.60672 0.10672 0.50000 1.00000
  Zr2 Zr 0.39328 0.89328 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.11606 0.61606 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.88394 0.38394 0.50000 1.00000
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