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Er2InCu2

Alexandria ALEX

Alex-ID: agm005903271 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Er2InCu2
Alex-ID
agm005903271
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
207.88
ų
Cell a
3.6916
Å
Cell b
7.5041
Å
Cell c
7.5041
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2InCu2
Er
4.00 · 40.0%
In
2.00 · 20.0%
Cu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3727
eV/atom
Corrected total energy
-44.1573
eV
Raw total energy
-44.1573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Er2InCu2

Computed at

2023-08-03 15:12:07.166583

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: agm005903271).

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 agm005903271
data_agm005903271
_cell_length_a     3.69165
_cell_length_b     7.50412
_cell_length_c     7.50412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.88334
_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 0.67047 0.32953 1.00000
  Er2 Er 0.00000 0.82953 0.82953 1.00000
  Er3 Er 0.00000 0.17047 0.17047 1.00000
  Er4 Er 0.00000 0.32953 0.67047 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.37875 0.37875 1.00000
  Cu2 Cu 0.50000 0.87875 0.12125 1.00000
  Cu3 Cu 0.50000 0.12125 0.87875 1.00000
  Cu4 Cu 0.50000 0.62125 0.62125 1.00000
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