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Er2AlSn2

Alexandria ALEX

Alex-ID: agm003393045 · Space group: Fddd (#70)

Basic Information

Formula
Er2AlSn2
Alex-ID
agm003393045
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
279.75
ų
Cell a
6.3841
Å
Cell b
6.3841
Å
Cell c
9.7859
Å
α angle
95.85
°
β angle
95.85
°
γ angle
133.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2AlSn2
Er
4.00 · 40.0%
Al
2.00 · 20.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4786
eV/atom
Formation energy
-0.1206
eV/atom
Corrected total energy
-42.9599
eV
Raw total energy
-42.9599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1397_spg70

Decomposition

Er11Sn10 ErAl2 ErSn2

Computed at

2022-02-09 18:26:12.781494

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: agm003393045).

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 agm003393045
data_agm003393045
_cell_length_a     6.38410
_cell_length_b     6.38410
_cell_length_c     9.78590
_cell_angle_alpha  95.84576
_cell_angle_beta   95.84576
_cell_angle_gamma  133.45265
_cell_volume       279.75129
_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 0.39782 0.60218 0.50000 1.00000
  Er2 Er 0.14782 0.85218 0.00000 1.00000
  Er3 Er 0.10218 0.89782 0.50000 1.00000
  Er4 Er 0.85218 0.14782 0.00000 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.12500 0.37500 0.75000 1.00000
  Sn2 Sn 0.62500 0.37500 0.25000 1.00000
  Sn3 Sn 0.62500 0.37500 0.75000 1.00000
  Sn4 Sn 0.62500 0.87500 0.25000 1.00000
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