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Er6InAg5

Alexandria ALEX

Alex-ID: agm062197757 · Space group: C2/m (#12)

Basic Information

Formula
Er6InAg5
Alex-ID
agm062197757
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.88
ų
Cell a
8.1118
Å
Cell b
8.1118
Å
Cell c
8.8974
Å
α angle
56.89
°
β angle
123.11
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6InAg5
Er
6.00 · 50.0%
In
1.00 · 8.3%
Ag
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.3528
eV/atom
Corrected total energy
-48.6365
eV
Raw total energy
-48.6365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
5.1895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_248_spg2

Decomposition

Er6InAg5

Computed at

2024-12-02 19:22:21

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: agm062197757).

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 agm062197757
data_agm062197757
_cell_length_a     8.11180
_cell_length_b     8.11180
_cell_length_c     8.89740
_cell_angle_alpha  56.88975
_cell_angle_beta   123.11025
_cell_angle_gamma  143.18145
_cell_volume       286.87818
_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 0.58794 0.41206 0.26137 1.00000
  Er2 Er 0.08551 0.91449 0.74649 1.00000
  Er3 Er 0.74651 0.25349 0.74994 1.00000
  Er4 Er 0.25349 0.74651 0.25006 1.00000
  Er5 Er 0.91449 0.08551 0.25351 1.00000
  Er6 Er 0.41206 0.58794 0.73863 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.16468 0.83532 0.49520 1.00000
  Ag2 Ag 0.34063 0.65937 0.00424 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Ag4 Ag 0.65937 0.34063 0.99576 1.00000
  Ag5 Ag 0.83532 0.16468 0.50480 1.00000
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