Navigation

HEAS Data Platform · Materials Science Database

CaLa2Hg3

Alexandria ALEX

Alex-ID: agm032823593 · Space group: Cmmm (#65)

Basic Information

Formula
CaLa2Hg3
Alex-ID
agm032823593
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
174.76
ų
Cell a
8.6965
Å
Cell b
8.6965
Å
Cell c
3.8534
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa2Hg3
Ca
1.00 · 16.7%
La
2.00 · 33.3%
Hg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.4988
eV/atom
Corrected total energy
-15.9326
eV
Raw total energy
-15.9326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
5.1041
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

LaHg CaLaHg2

Computed at

2024-12-04 23:58:58

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: agm032823593).

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 agm032823593
data_agm032823593
_cell_length_a     8.69645
_cell_length_b     8.69645
_cell_length_c     3.85340
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.15254
_cell_volume       174.76443
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  La1 La 0.66577 0.33423 0.50000 1.00000
  La2 La 0.33423 0.66577 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.16292 0.83708 0.00000 1.00000
  Hg3 Hg 0.83708 0.16292 0.00000 1.00000
Get direct link