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Er2Co4Sn3

Alexandria ALEX

Alex-ID: agm003334872 · Space group: Cmce (#64)

Basic Information

Formula
Er2Co4Sn3
Alex-ID
agm003334872
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
318.06
ų
Cell a
5.8156
Å
Cell b
6.8262
Å
Cell c
8.5233
Å
α angle
90.00
°
β angle
109.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Co4Sn3
Er
4.00 · 22.2%
Co
8.00 · 44.4%
Sn
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-0.2678
eV/atom
Corrected total energy
-104.0796
eV
Raw total energy
-104.0796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
17.9539
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

ErCoSn Er5(Co2Sn5)2 Co

Computed at

2022-01-27 02:12:34.775232

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: agm003334872).

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 agm003334872
data_agm003334872
_cell_length_a     5.81561
_cell_length_b     6.82616
_cell_length_c     8.52328
_cell_angle_alpha  90.00000
_cell_angle_beta   109.94758
_cell_angle_gamma  90.00000
_cell_volume       318.05960
_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 0.10061 0.58239 0.20123 1.00000
  Er2 Er 0.89939 0.41761 0.79877 1.00000
  Er3 Er 0.39939 0.08239 0.79877 1.00000
  Er4 Er 0.60061 0.91761 0.20123 1.00000
  Co1 Co 0.67251 0.75000 0.84501 1.00000
  Co2 Co 0.82749 0.25000 0.15499 1.00000
  Co3 Co 0.32749 0.25000 0.15499 1.00000
  Co4 Co 0.17251 0.75000 0.84501 1.00000
  Co5 Co 0.16297 0.98883 0.32594 1.00000
  Co6 Co 0.83703 0.01117 0.67406 1.00000
  Co7 Co 0.33703 0.48883 0.67406 1.00000
  Co8 Co 0.66297 0.51117 0.32594 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.51033 0.75000 0.52066 1.00000
  Sn4 Sn 0.98967 0.25000 0.47934 1.00000
  Sn5 Sn 0.48967 0.25000 0.47934 1.00000
  Sn6 Sn 0.01033 0.75000 0.52066 1.00000
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