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Er3(In2Au)2

Alexandria ALEX

Alex-ID: agm005674197 · Space group: C2/m (#12)

Basic Information

Formula
Er3(In2Au)2
Alex-ID
agm005674197
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.35
ų
Cell a
4.7973
Å
Cell b
6.0246
Å
Cell c
8.5584
Å
α angle
74.46
°
β angle
73.72
°
γ angle
66.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(In2Au)2
Er
3.00 · 33.3%
In
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.5423
eV/atom
Corrected total energy
-36.2024
eV
Raw total energy
-36.2024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

Er3In7 Er5(In2Au)2 ErInAu

Computed at

2023-06-27 05:53:48.965404

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: agm005674197).

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 agm005674197
data_agm005674197
_cell_length_a     4.79730
_cell_length_b     6.02463
_cell_length_c     8.55842
_cell_angle_alpha  74.46269
_cell_angle_beta   73.72382
_cell_angle_gamma  66.53803
_cell_volume       214.35309
_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 0.32511 0.69871 0.65108 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.67489 0.30129 0.34892 1.00000
  In1 In 0.26562 0.39271 0.07605 1.00000
  In2 In 0.73438 0.60729 0.92395 1.00000
  In3 In 0.03231 0.30009 0.63529 1.00000
  In4 In 0.96769 0.69991 0.36471 1.00000
  Au1 Au 0.39610 0.93351 0.27429 1.00000
  Au2 Au 0.60390 0.06649 0.72571 1.00000
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