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La5In2HgIr2

Alexandria ALEX

Alex-ID: agm005142995 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La5In2HgIr2
Alex-ID
agm005142995
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
589.55
ų
Cell a
3.8807
Å
Cell b
12.3255
Å
Cell c
12.3255
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5In2HgIr2
La
10.00 · 50.0%
In
4.00 · 20.0%
Hg
2.00 · 10.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.5679
eV/atom
Corrected total energy
-107.8761
eV
Raw total energy
-107.8761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

La5(In2Ir)2 LaHg La4HgIr2

Computed at

2022-07-14 20:36:37.131271

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: agm005142995).

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 agm005142995
data_agm005142995
_cell_length_a     3.88068
_cell_length_b     12.32552
_cell_length_c     12.32552
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       589.54726
_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 0.21030 0.06799 1.00000
  La2 La 0.50000 0.78970 0.93201 1.00000
  La3 La 0.50000 0.06799 0.78970 1.00000
  La4 La 0.50000 0.71030 0.43201 1.00000
  La5 La 0.50000 0.93201 0.21030 1.00000
  La6 La 0.50000 0.28970 0.56799 1.00000
  La7 La 0.50000 0.56799 0.71030 1.00000
  La8 La 0.50000 0.43201 0.28970 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.68365 0.18365 1.00000
  In2 In 0.00000 0.31635 0.81635 1.00000
  In3 In 0.00000 0.18365 0.31635 1.00000
  In4 In 0.00000 0.81635 0.68365 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.13475 0.63475 1.00000
  Ir2 Ir 0.00000 0.86525 0.36525 1.00000
  Ir3 Ir 0.00000 0.63475 0.86525 1.00000
  Ir4 Ir 0.00000 0.36525 0.13475 1.00000
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