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ErCoSn

Alexandria ALEX

Alex-ID: agm070371065 · Space group: I4/mmm (#139)

Basic Information

Formula
ErCoSn
Alex-ID
agm070371065
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
126.93
ų
Cell a
7.3663
Å
Cell b
7.3663
Å
Cell c
7.3663
Å
α angle
145.61
°
β angle
145.61
°
γ angle
49.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCoSn
Er
2.00 · 33.3%
Co
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.4488
eV/atom
Corrected total energy
-34.0716
eV
Raw total energy
-34.0716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
1.9529
Total magnetisation
1.2719
μB

Additional Information

Prototype ID

ABC_532_spg69

Decomposition

ErCoSn

Computed at

2025-04-15 17:07:15

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: agm070371065).

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 agm070371065
data_agm070371065
_cell_length_a     7.36630
_cell_length_b     7.36630
_cell_length_c     7.36630
_cell_angle_alpha  145.61101
_cell_angle_beta   145.61101
_cell_angle_gamma  49.42490
_cell_volume       126.92611
_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 0.36156 0.36156 0.00000 1.00000
  Er2 Er 0.63844 0.63844 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.11729 0.11729 0.00000 1.00000
  Sn2 Sn 0.88271 0.88271 0.00000 1.00000
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