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ErCo3Sn5

Alexandria ALEX

Alex-ID: agm003563716 · Space group: C2/m (#12)

Basic Information

Formula
ErCo3Sn5
Alex-ID
agm003563716
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.56
ų
Cell a
7.0935
Å
Cell b
7.0935
Å
Cell c
9.4071
Å
α angle
66.50
°
β angle
66.50
°
γ angle
76.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCo3Sn5
Er
2.00 · 11.1%
Co
6.00 · 33.3%
Sn
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1530
eV/atom
Formation energy
-0.1164
eV/atom
Corrected total energy
-93.9918
eV
Raw total energy
-93.9918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
8.0733
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C5_191_spg12

Decomposition

Er(Co2Sn3)2 Er7Co6Sn23 Co

Computed at

2022-03-24 20:16:25.998947

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: agm003563716).

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 agm003563716
data_agm003563716
_cell_length_a     7.09348
_cell_length_b     7.09348
_cell_length_c     9.40708
_cell_angle_alpha  66.50231
_cell_angle_beta   66.50231
_cell_angle_gamma  76.54211
_cell_volume       396.55919
_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 0.09544 0.09544 0.69720 1.00000
  Er2 Er 0.90456 0.90456 0.30280 1.00000
  Co1 Co 0.69090 0.69090 0.82091 1.00000
  Co2 Co 0.64552 0.64552 0.34637 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
  Co4 Co 0.00000 0.00000 0.50000 1.00000
  Co5 Co 0.30910 0.30910 0.17909 1.00000
  Co6 Co 0.35448 0.35448 0.65363 1.00000
  Sn1 Sn 0.93776 0.38133 0.33931 1.00000
  Sn2 Sn 0.29637 0.70363 0.00000 1.00000
  Sn3 Sn 0.75985 0.75985 0.03536 1.00000
  Sn4 Sn 0.41752 0.41752 0.35537 1.00000
  Sn5 Sn 0.58248 0.58248 0.64463 1.00000
  Sn6 Sn 0.24015 0.24015 0.96464 1.00000
  Sn7 Sn 0.38133 0.93776 0.33931 1.00000
  Sn8 Sn 0.70363 0.29637 0.00000 1.00000
  Sn9 Sn 0.06224 0.61867 0.66069 1.00000
  Sn10 Sn 0.61867 0.06224 0.66069 1.00000
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