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Er4Al2In5

Alexandria ALEX

Alex-ID: agm005680068 · Space group: P2/m (#10)

Basic Information

Formula
Er4Al2In5
Alex-ID
agm005680068
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
267.71
ų
Cell a
3.4519
Å
Cell b
7.8111
Å
Cell c
9.9560
Å
α angle
94.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Al2In5
Er
4.00 · 36.4%
Al
2.00 · 18.2%
In
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.3874
eV/atom
Corrected total energy
-43.8519
eV
Raw total energy
-43.8519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0785
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Er3In5 ErAl2

Computed at

2023-06-21 09:47:08.712081

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: agm005680068).

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 agm005680068
data_agm005680068
_cell_length_a     3.45188
_cell_length_b     7.81115
_cell_length_c     9.95603
_cell_angle_alpha  94.23099
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.71403
_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 0.50000 0.73603 0.56098 1.00000
  Er2 Er 0.50000 0.17301 0.87775 1.00000
  Er3 Er 0.50000 0.26397 0.43902 1.00000
  Er4 Er 0.50000 0.82699 0.12225 1.00000
  Al1 Al 0.00000 0.06161 0.62893 1.00000
  Al2 Al 0.00000 0.93839 0.37107 1.00000
  In1 In 0.00000 0.56450 0.30728 1.00000
  In2 In 0.00000 0.17965 0.16247 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.00000 0.82035 0.83753 1.00000
  In5 In 0.00000 0.43550 0.69272 1.00000
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