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CaLa2PrHg4

Alexandria ALEX

Alex-ID: agm039830147 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaLa2PrHg4
Alex-ID
agm039830147
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
464.46
ų
Cell a
7.7766
Å
Cell b
7.7766
Å
Cell c
7.6801
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa2PrHg4
Ca
2.00 · 12.5%
La
4.00 · 25.0%
Pr
2.00 · 12.5%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.4846
eV/atom
Corrected total energy
-43.9231
eV
Raw total energy
-43.9231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3181
Total magnetisation
1.2512
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

LaPrHg2 CaLaHg2

Computed at

2025-01-22 07:56:12

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: agm039830147).

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 agm039830147
data_agm039830147
_cell_length_a     7.77665
_cell_length_b     7.77665
_cell_length_c     7.68006
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       464.46140
_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 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  La1 La 0.50000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.74498 0.74498 0.25244 1.00000
  Hg2 Hg 0.74498 0.74498 0.74756 1.00000
  Hg3 Hg 0.25502 0.25502 0.25244 1.00000
  Hg4 Hg 0.25502 0.25502 0.74756 1.00000
  Hg5 Hg 0.74498 0.25502 0.25244 1.00000
  Hg6 Hg 0.25502 0.74498 0.25244 1.00000
  Hg7 Hg 0.74498 0.25502 0.74756 1.00000
  Hg8 Hg 0.25502 0.74498 0.74756 1.00000
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