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Ca2LaCeHg4

Alexandria ALEX

Alex-ID: agm044600423 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ca2LaCeHg4
Alex-ID
agm044600423
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
225.52
ų
Cell a
5.4247
Å
Cell b
5.4247
Å
Cell c
7.6635
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2LaCeHg4
Ca
2.00 · 25.0%
La
1.00 · 12.5%
Ce
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.4746
eV/atom
Corrected total energy
-20.1064
eV
Raw total energy
-20.1064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1086
Total magnetisation
0.9459
μB

Additional Information

Prototype ID

ABC2D4_54_spg6

Decomposition

Ca2LaCeHg4

Computed at

2024-12-20 11:53:06

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: agm044600423).

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 agm044600423
data_agm044600423
_cell_length_a     5.42473
_cell_length_b     5.42473
_cell_length_c     7.66353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.52034
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.75538 1.00000
  Hg2 Hg 0.50000 0.00000 0.24462 1.00000
  Hg3 Hg 0.00000 0.50000 0.24462 1.00000
  Hg4 Hg 0.00000 0.50000 0.75538 1.00000
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