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Er10Sn4C3

Alexandria ALEX

Alex-ID: agm005585293 · Space group: I4/mmm (#139)

Basic Information

Formula
Er10Sn4C3
Alex-ID
agm005585293
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
404.18
ų
Cell a
4.8093
Å
Cell b
4.8093
Å
Cell c
17.8026
Å
α angle
97.76
°
β angle
97.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er10Sn4C3
Er
10.00 · 58.8%
Sn
4.00 · 23.5%
C
3.00 · 17.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6689
eV/atom
Corrected total energy
-100.6827
eV
Raw total energy
-100.6827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
5.7656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C10_3_spg139

Decomposition

Er10Sn4C3

Computed at

2023-06-09 01:21:08.088999

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: agm005585293).

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 agm005585293
data_agm005585293
_cell_length_a     4.80932
_cell_length_b     4.80931
_cell_length_c     17.80259
_cell_angle_alpha  97.76287
_cell_angle_beta   97.76287
_cell_angle_gamma  90.00000
_cell_volume       404.18278
_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 0.13820 0.63820 0.27639 1.00000
  Er2 Er 0.06934 0.06934 0.13868 1.00000
  Er3 Er 0.63820 0.13820 0.27639 1.00000
  Er4 Er 0.86180 0.36180 0.72361 1.00000
  Er5 Er 0.36180 0.86180 0.72361 1.00000
  Er6 Er 0.93066 0.93066 0.86132 1.00000
  Er7 Er 0.20943 0.20943 0.41885 1.00000
  Er8 Er 0.79057 0.79057 0.58115 1.00000
  Er9 Er 0.00000 0.50000 0.00000 1.00000
  Er10 Er 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.56865 0.56865 0.13730 1.00000
  Sn2 Sn 0.43135 0.43135 0.86270 1.00000
  Sn3 Sn 0.29981 0.29981 0.59962 1.00000
  Sn4 Sn 0.70019 0.70019 0.40038 1.00000
  C1 C 0.13966 0.13966 0.27933 1.00000
  C2 C 0.86034 0.86034 0.72067 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
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