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Er2Al2SiNi5

Alexandria ALEX

Alex-ID: agm005133183 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Er2Al2SiNi5
Alex-ID
agm005133183
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
293.70
ų
Cell a
2.8846
Å
Cell b
10.0903
Å
Cell c
10.0903
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Al2SiNi5
Er
4.00 · 20.0%
Al
4.00 · 20.0%
Si
2.00 · 10.0%
Ni
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2428
eV/atom
Formation energy
-0.4293
eV/atom
Corrected total energy
-110.5038
eV
Raw total energy
-110.5038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0412
eV
DOS at Fermi level
18.2232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

ErSiNi2 Er3(AlNi3)2 ErSiNi AlNi

Computed at

2022-07-14 11:48:55.806224

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: agm005133183).

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 agm005133183
data_agm005133183
_cell_length_a     2.88465
_cell_length_b     10.09028
_cell_length_c     10.09028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.69689
_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 0.67150 0.17150 1.00000
  Er2 Er 0.00000 0.32850 0.82850 1.00000
  Er3 Er 0.00000 0.17150 0.32850 1.00000
  Er4 Er 0.00000 0.82850 0.67150 1.00000
  Al1 Al 0.00000 0.13164 0.63164 1.00000
  Al2 Al 0.00000 0.86836 0.36836 1.00000
  Al3 Al 0.00000 0.63164 0.86836 1.00000
  Al4 Al 0.00000 0.36836 0.13164 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.18200 0.05370 1.00000
  Ni2 Ni 0.50000 0.81800 0.94630 1.00000
  Ni3 Ni 0.50000 0.05370 0.81800 1.00000
  Ni4 Ni 0.50000 0.68200 0.44630 1.00000
  Ni5 Ni 0.50000 0.94630 0.18200 1.00000
  Ni6 Ni 0.50000 0.31800 0.55370 1.00000
  Ni7 Ni 0.50000 0.55370 0.68200 1.00000
  Ni8 Ni 0.50000 0.44630 0.31800 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
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