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La7Tl(CoHg)2

Alexandria ALEX

Alex-ID: agm004593671 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La7Tl(CoHg)2
Alex-ID
agm004593671
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
372.44
ų
Cell a
5.2908
Å
Cell b
5.2908
Å
Cell c
13.8297
Å
α angle
78.87
°
β angle
78.87
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Tl(CoHg)2
La
7.00 · 58.3%
Tl
1.00 · 8.3%
Co
2.00 · 16.7%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.2568
eV/atom
Corrected total energy
-54.9095
eV
Raw total energy
-54.9095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
14.7907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

La3CoHg La3TlCo LaHg

Computed at

2022-06-25 10:02:30.698836

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: agm004593671).

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 agm004593671
data_agm004593671
_cell_length_a     5.29083
_cell_length_b     5.29083
_cell_length_c     13.82972
_cell_angle_alpha  78.87432
_cell_angle_beta   78.87432
_cell_angle_gamma  90.00996
_cell_volume       372.43760
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.29160 0.29160 0.41514 1.00000
  La3 La 0.70840 0.70840 0.58486 1.00000
  La4 La 0.90172 0.40136 0.19612 1.00000
  La5 La 0.40136 0.90172 0.19612 1.00000
  La6 La 0.59864 0.09828 0.80388 1.00000
  La7 La 0.09828 0.59864 0.80388 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.60222 0.60222 0.79557 1.00000
  Co2 Co 0.39778 0.39778 0.20443 1.00000
  Hg1 Hg 0.82208 0.82208 0.35201 1.00000
  Hg2 Hg 0.17792 0.17792 0.64799 1.00000
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