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Er6FeSn2H

Alexandria ALEX

Alex-ID: agm007451824 · Space group: Fm-3m (#225)

Basic Information

Formula
Er6FeSn2H
Alex-ID
agm007451824
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
240.02
ų
Cell a
6.9744
Å
Cell b
6.9744
Å
Cell c
6.9744
Å
α angle
119.96
°
β angle
119.96
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6FeSn2H
Er
6.00 · 60.0%
Fe
1.00 · 10.0%
Sn
2.00 · 20.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1496
eV/atom
Formation energy
-0.3688
eV/atom
Corrected total energy
-50.7730
eV
Raw total energy
-50.7730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3579
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Er3Fe Er5Sn3 ErFe2 ErH2

Computed at

2024-06-24 12:08:29.775980

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: agm007451824).

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 agm007451824
data_agm007451824
_cell_length_a     6.97441
_cell_length_b     6.97441
_cell_length_c     6.97441
_cell_angle_alpha  119.96341
_cell_angle_beta   119.96341
_cell_angle_gamma  90.06339
_cell_volume       240.01973
_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 0.25185 0.74793 0.99979 1.00000
  Er2 Er 0.74793 0.74815 0.49608 1.00000
  Er3 Er 0.74815 0.25207 0.00021 1.00000
  Er4 Er 0.74884 0.74884 0.00000 1.00000
  Er5 Er 0.25207 0.25185 0.50392 1.00000
  Er6 Er 0.25116 0.25116 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.25000 0.75000 0.50000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
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