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Ca2LaPrHg4

Alexandria ALEX

Alex-ID: agm033991671 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ca2LaPrHg4
Alex-ID
agm033991671
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
454.81
ų
Cell a
7.7095
Å
Cell b
7.7095
Å
Cell c
7.6519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2LaPrHg4
Ca
4.00 · 25.0%
La
2.00 · 12.5%
Pr
2.00 · 12.5%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.4973
eV/atom
Corrected total energy
-38.2750
eV
Raw total energy
-38.2750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5774
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

CaPrHg2 CaLaHg2

Computed at

2025-03-02 07:10:54

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: agm033991671).

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 agm033991671
data_agm033991671
_cell_length_a     7.70955
_cell_length_b     7.70955
_cell_length_c     7.65188
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       454.80563
_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 0.50000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Ca4 Ca 0.50000 0.50000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.74735 0.74735 0.75008 1.00000
  Hg2 Hg 0.74735 0.74735 0.24992 1.00000
  Hg3 Hg 0.25265 0.25265 0.75008 1.00000
  Hg4 Hg 0.25265 0.25265 0.24992 1.00000
  Hg5 Hg 0.74735 0.25265 0.75008 1.00000
  Hg6 Hg 0.25265 0.74735 0.75008 1.00000
  Hg7 Hg 0.74735 0.25265 0.24992 1.00000
  Hg8 Hg 0.25265 0.74735 0.24992 1.00000
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