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Er8Sn2Ir3

Alexandria ALEX

Alex-ID: agm005640042 · Space group: Cmmm (#65)

Basic Information

Formula
Er8Sn2Ir3
Alex-ID
agm005640042
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
347.17
ų
Cell a
4.8344
Å
Cell b
9.7273
Å
Cell c
8.8387
Å
α angle
123.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Sn2Ir3
Er
8.00 · 61.5%
Sn
2.00 · 15.4%
Ir
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.6832
eV/atom
Corrected total energy
-79.9732
eV
Raw total energy
-79.9732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Er5Sn3 Er5Ir3 Er5Sn4

Computed at

2023-06-16 10:21:09.970293

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: agm005640042).

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 agm005640042
data_agm005640042
_cell_length_a     4.83440
_cell_length_b     9.72728
_cell_length_c     8.83872
_cell_angle_alpha  123.35645
_cell_angle_beta   90.00005
_cell_angle_gamma  89.99999
_cell_volume       347.17496
_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 0.60899 0.21811 1.00000
  Er2 Er 1.00000 0.39101 0.78189 1.00000
  Er3 Er 1.00000 0.11369 0.22710 1.00000
  Er4 Er 0.00000 0.88631 0.77290 1.00000
  Er5 Er 0.50000 0.64219 0.77692 1.00000
  Er6 Er 0.50000 0.13427 0.77633 1.00000
  Er7 Er 0.50000 0.86573 0.22367 1.00000
  Er8 Er 0.50000 0.35781 0.22308 1.00000
  Sn1 Sn 0.50000 0.25618 0.51235 1.00000
  Sn2 Sn 0.50000 0.74382 0.48765 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 1.00000 0.24987 0.99980 1.00000
  Ir3 Ir 0.00000 0.75013 0.00020 1.00000
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