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Er6AgIr5

Alexandria ALEX

Alex-ID: agm006095752 · Space group: Immm (#71)

Basic Information

Formula
Er6AgIr5
Alex-ID
agm006095752
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
241.17
ų
Cell a
4.8790
Å
Cell b
8.4262
Å
Cell c
8.4262
Å
α angle
120.78
°
β angle
106.83
°
γ angle
106.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6AgIr5
Ir
5.00 · 41.7%
Ag
1.00 · 8.3%
Er
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.8119
eV/atom
Corrected total energy
-84.2766
eV
Raw total energy
-84.2766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
6.4613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Er6AgIr5

Computed at

2023-08-16 14:34:03.923737

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: agm006095752).

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 agm006095752
data_agm006095752
_cell_length_a     4.87903
_cell_length_b     8.42622
_cell_length_c     8.42621
_cell_angle_alpha  120.78191
_cell_angle_beta   106.82891
_cell_angle_gamma  106.82892
_cell_volume       241.16659
_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
  Ir1 Ir 0.50000 0.16441 0.83559 1.00000
  Ir2 Ir 1.00000 0.33370 0.66631 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.00000 0.66630 0.33369 1.00000
  Ir5 Ir 0.50000 0.83559 0.16441 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.25358 0.08330 0.42386 1.00000
  Er2 Er 0.74642 0.57614 0.91670 1.00000
  Er3 Er 0.75795 0.25794 0.25794 1.00000
  Er4 Er 0.24205 0.74206 0.74206 1.00000
  Er5 Er 0.25358 0.42386 0.08330 1.00000
  Er6 Er 0.74642 0.91670 0.57614 1.00000
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