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LaTb2PrHg4

Alexandria ALEX

Alex-ID: agm004809727 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaTb2PrHg4
Alex-ID
agm004809727
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
222.48
ų
Cell a
5.3993
Å
Cell b
5.3993
Å
Cell c
9.3474
Å
α angle
73.21
°
β angle
73.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2PrHg4
La
1.00 · 12.5%
Tb
2.00 · 25.0%
Pr
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.4397
eV/atom
Corrected total energy
-23.9374
eV
Raw total energy
-23.9374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
9.3940
Total magnetisation
1.3725
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

LaPrHg2 TbHg

Computed at

2022-07-16 19:14:36.496213

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: agm004809727).

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 agm004809727
data_agm004809727
_cell_length_a     5.39925
_cell_length_b     5.39925
_cell_length_c     9.34742
_cell_angle_alpha  73.21329
_cell_angle_beta   73.21329
_cell_angle_gamma  60.00000
_cell_volume       222.47871
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.75046 0.75046 0.74863 1.00000
  Tb2 Tb 0.24954 0.24954 0.25137 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.37557 0.37557 0.87329 1.00000
  Hg2 Hg 0.87451 0.87451 0.37646 1.00000
  Hg3 Hg 0.12549 0.12549 0.62354 1.00000
  Hg4 Hg 0.62443 0.62443 0.12671 1.00000
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