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Er5Tl2HgIr2

Alexandria ALEX

Alex-ID: agm005142896 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Er5Tl2HgIr2
Alex-ID
agm005142896
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
512.64
ų
Cell a
3.5945
Å
Cell b
11.9423
Å
Cell c
11.9423
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Tl2HgIr2
Er
10.00 · 50.0%
Tl
4.00 · 20.0%
Hg
2.00 · 10.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.5432
eV/atom
Corrected total energy
-102.1236
eV
Raw total energy
-102.1236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Er4TlHg3 Er6Hg5Ir Er2TlIr

Computed at

2022-07-14 19:06:46.341575

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: agm005142896).

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 agm005142896
data_agm005142896
_cell_length_a     3.59452
_cell_length_b     11.94227
_cell_length_c     11.94227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       512.64302
_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
  Er1 Er 0.50000 0.20558 0.07727 1.00000
  Er2 Er 0.50000 0.79442 0.92273 1.00000
  Er3 Er 0.50000 0.07727 0.79442 1.00000
  Er4 Er 0.50000 0.70558 0.42273 1.00000
  Er5 Er 0.50000 0.92273 0.20558 1.00000
  Er6 Er 0.50000 0.29442 0.57727 1.00000
  Er7 Er 0.50000 0.57727 0.70558 1.00000
  Er8 Er 0.50000 0.42273 0.29442 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.67239 0.17239 1.00000
  Tl2 Tl 0.00000 0.32761 0.82761 1.00000
  Tl3 Tl 0.00000 0.17239 0.32761 1.00000
  Tl4 Tl 0.00000 0.82761 0.67239 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 0.13083 0.63083 1.00000
  Ir2 Ir 0.00000 0.86917 0.36917 1.00000
  Ir3 Ir 0.00000 0.63083 0.86917 1.00000
  Ir4 Ir 0.00000 0.36917 0.13083 1.00000
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