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La2Dy5HgIr2

Alexandria ALEX

Alex-ID: agm033481428 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La2Dy5HgIr2
Alex-ID
agm033481428
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
553.16
ų
Cell a
12.0839
Å
Cell b
12.0839
Å
Cell c
3.7883
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Dy5HgIr2
La
4.00 · 20.0%
Dy
10.00 · 50.0%
Hg
2.00 · 10.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.5293
eV/atom
Corrected total energy
-112.4989
eV
Raw total energy
-112.4989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

La2Hg Dy5Ir2

Computed at

2024-08-25 00:06:46.550450

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: agm033481428).

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 agm033481428
data_agm033481428
_cell_length_a     12.08385
_cell_length_b     12.08385
_cell_length_c     3.78828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       553.16304
_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 0.68375 0.18375 0.00000 1.00000
  La2 La 0.31625 0.81625 0.00000 1.00000
  La3 La 0.18375 0.31625 0.00000 1.00000
  La4 La 0.81625 0.68375 0.00000 1.00000
  Dy1 Dy 0.21133 0.05959 0.50000 1.00000
  Dy2 Dy 0.78867 0.94041 0.50000 1.00000
  Dy3 Dy 0.05959 0.78867 0.50000 1.00000
  Dy4 Dy 0.71133 0.44041 0.50000 1.00000
  Dy5 Dy 0.94041 0.21133 0.50000 1.00000
  Dy6 Dy 0.28867 0.55959 0.50000 1.00000
  Dy7 Dy 0.55959 0.71133 0.50000 1.00000
  Dy8 Dy 0.44041 0.28867 0.50000 1.00000
  Dy9 Dy 0.50000 0.00000 0.50000 1.00000
  Dy10 Dy 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.13109 0.63109 0.00000 1.00000
  Ir2 Ir 0.86891 0.36891 0.00000 1.00000
  Ir3 Ir 0.63109 0.86891 0.00000 1.00000
  Ir4 Ir 0.36891 0.13109 0.00000 1.00000
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