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Er11Hg9Ir4

Alexandria ALEX

Alex-ID: agm005736634 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Er11Hg9Ir4
Alex-ID
agm005736634
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
562.10
ų
Cell a
3.6623
Å
Cell b
12.8821
Å
Cell c
12.8821
Å
α angle
112.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er11Hg9Ir4
Er
11.00 · 45.8%
Hg
9.00 · 37.5%
Ir
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.5986
eV/atom
Corrected total energy
-103.2502
eV
Raw total energy
-103.2502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

Er3Hg5 Er2HgIr

Computed at

2023-07-10 21:04:19.652109

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: agm005736634).

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 agm005736634
data_agm005736634
_cell_length_a     3.66230
_cell_length_b     12.88205
_cell_length_c     12.88205
_cell_angle_alpha  112.34874
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       562.09826
_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 0.00000 0.58300 0.91400 1.00000
  Er2 Er 0.00000 0.41700 0.08600 1.00000
  Er3 Er 0.00000 0.91400 0.58300 1.00000
  Er4 Er 0.00000 0.08600 0.41700 1.00000
  Er5 Er 0.00000 0.63384 0.36616 1.00000
  Er6 Er 0.00000 0.36616 0.63384 1.00000
  Er7 Er 0.00000 0.83336 0.16664 1.00000
  Er8 Er 0.00000 0.16664 0.83336 1.00000
  Er9 Er 0.00000 0.00000 0.00000 1.00000
  Er10 Er 0.00000 0.70509 0.70509 1.00000
  Er11 Er 0.00000 0.29491 0.29491 1.00000
  Hg1 Hg 0.50000 0.63118 0.14550 1.00000
  Hg2 Hg 0.50000 0.36882 0.85450 1.00000
  Hg3 Hg 0.50000 0.14550 0.63118 1.00000
  Hg4 Hg 0.50000 0.85450 0.36882 1.00000
  Hg5 Hg 0.50000 0.78982 0.94188 1.00000
  Hg6 Hg 0.50000 0.21018 0.05812 1.00000
  Hg7 Hg 0.50000 0.94188 0.78982 1.00000
  Hg8 Hg 0.50000 0.05812 0.21018 1.00000
  Hg9 Hg 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.50000 0.54856 0.74166 1.00000
  Ir2 Ir 0.50000 0.45144 0.25834 1.00000
  Ir3 Ir 0.50000 0.74166 0.54856 1.00000
  Ir4 Ir 0.50000 0.25834 0.45144 1.00000
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