Er3(SnIr2)4

Alexandria ALEX

Alex-ID: agm008347192 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Er3(SnIr2)4

Alex-ID

agm008347192

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

556.31

Å³

Cell a

9.2316

Cell b

9.2316

Cell c

9.2316

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er3(SnIr2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.1786

eV/atom

Formation energy

-0.4386

eV/atom

Corrected total energy

-214.3335

Raw total energy

-214.3335

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

22.6645

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

Sn2Ir ErIr2

Computed at

2024-06-01 17:54:36.774655

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: agm008347192).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008347192
data_agm008347192
_cell_length_a     9.23160
_cell_length_b     9.23160
_cell_length_c     9.23160
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       556.30837
_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 0.22799 0.77201 0.22799 1.00000
  Er2 Er 0.77201 0.22799 0.77201 1.00000
  Er3 Er 0.77201 0.77201 0.22799 1.00000
  Er4 Er 0.22799 0.22799 0.77201 1.00000
  Er5 Er 0.77201 0.22799 0.22799 1.00000
  Er6 Er 0.22799 0.77201 0.77201 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  Sn3 Sn 0.50000 0.00000 0.50000 1.00000
  Sn4 Sn 0.50000 0.50000 0.00000 1.00000
  Sn5 Sn 0.00000 0.00000 0.50000 1.00000
  Sn6 Sn 0.50000 0.00000 0.00000 1.00000
  Sn7 Sn 0.00000 0.50000 0.50000 1.00000
  Sn8 Sn 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.62100 0.62100 0.13700 1.00000
  Ir2 Ir 0.37900 0.37900 0.86300 1.00000
  Ir3 Ir 0.62100 0.13700 0.62100 1.00000
  Ir4 Ir 0.62100 0.62100 0.62100 1.00000
  Ir5 Ir 0.37900 0.86300 0.37900 1.00000
  Ir6 Ir 0.37900 0.37900 0.37900 1.00000
  Ir7 Ir 0.13700 0.62100 0.62100 1.00000
  Ir8 Ir 0.86300 0.37900 0.37900 1.00000
  Ir9 Ir 0.82868 0.82868 0.51397 1.00000
  Ir10 Ir 0.17132 0.17132 0.48603 1.00000
  Ir11 Ir 0.82868 0.51397 0.82868 1.00000
  Ir12 Ir 0.82868 0.82868 0.82868 1.00000
  Ir13 Ir 0.17132 0.48603 0.17132 1.00000
  Ir14 Ir 0.17132 0.17132 0.17132 1.00000
  Ir15 Ir 0.51397 0.82868 0.82868 1.00000
  Ir16 Ir 0.48603 0.17132 0.17132 1.00000

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