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La2PrHgTe5

Alexandria ALEX

Alex-ID: agm005160848 · Space group: Cm (#8)

Basic Information

Formula
La2PrHgTe5
Alex-ID
agm005160848
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
596.56
ų
Cell a
4.4977
Å
Cell b
9.8765
Å
Cell c
13.8002
Å
α angle
88.08
°
β angle
90.00
°
γ angle
103.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrHgTe5
La
4.00 · 22.2%
Pr
2.00 · 11.1%
Hg
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1076
eV/atom
Formation energy
-1.2227
eV/atom
Corrected total energy
-83.4245
eV
Raw total energy
-83.4245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1938
eV
DOS at Fermi level
5.4645
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Pr2Te3 La2Te3 La10Te19 Hg

Computed at

2023-01-19 13:51:22.476983

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: agm005160848).

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 agm005160848
data_agm005160848
_cell_length_a     4.49765
_cell_length_b     9.87645
_cell_length_c     13.80022
_cell_angle_alpha  88.07828
_cell_angle_beta   90.00000
_cell_angle_gamma  103.16145
_cell_volume       596.56110
_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 0.87490 0.74980 0.79969 1.00000
  La2 La 0.12229 0.24458 0.68202 1.00000
  La3 La 0.12408 0.24816 0.30863 1.00000
  La4 La 0.87742 0.75485 0.18239 1.00000
  Pr1 Pr 0.81451 0.62901 0.49763 1.00000
  Pr2 Pr 0.19507 0.39013 0.00278 1.00000
  Hg1 Hg 0.55222 0.10443 0.96697 1.00000
  Hg2 Hg 0.43362 0.86725 0.47254 1.00000
  Te1 Te 0.36033 0.72066 0.99655 1.00000
  Te2 Te 0.69578 0.39156 0.83593 1.00000
  Te3 Te 0.50422 0.00843 0.77922 1.00000
  Te4 Te 0.29487 0.58973 0.66653 1.00000
  Te5 Te 0.96798 0.93597 0.59464 1.00000
  Te6 Te 0.64544 0.29089 0.49880 1.00000
  Te7 Te 0.29660 0.59320 0.32675 1.00000
  Te8 Te 0.49589 0.99177 0.27904 1.00000
  Te9 Te 0.70491 0.40982 0.16558 1.00000
  Te10 Te 0.03988 0.07976 0.09224 1.00000
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