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Er12Sn5C2

Alexandria ALEX

Alex-ID: agm003369752 · Space group: C2/m (#12)

Basic Information

Formula
Er12Sn5C2
Alex-ID
agm003369752
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
556.70
ų
Cell a
7.4411
Å
Cell b
9.1318
Å
Cell c
9.3592
Å
α angle
105.09
°
β angle
90.00
°
γ angle
114.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er12Sn5C2
Er
12.00 · 63.2%
Sn
5.00 · 26.3%
C
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2793
eV/atom
Formation energy
-0.3654
eV/atom
Corrected total energy
-100.1594
eV
Raw total energy
-100.1594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
16.8535
Total magnetisation
3.9702
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Er5Sn3 Er3SnC Er

Computed at

2022-02-06 15:49:38.041142

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: agm003369752).

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 agm003369752
data_agm003369752
_cell_length_a     7.44109
_cell_length_b     9.13179
_cell_length_c     9.35915
_cell_angle_alpha  105.08571
_cell_angle_beta   90.00000
_cell_angle_gamma  114.04333
_cell_volume       556.69658
_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 0.99797 0.99595 0.16990 1.00000
  Er2 Er 0.09380 0.69513 0.92308 1.00000
  Er3 Er 0.60133 0.69513 0.92308 1.00000
  Er4 Er 0.10197 0.70112 0.42702 1.00000
  Er5 Er 0.59915 0.70112 0.42702 1.00000
  Er6 Er 0.49792 0.99583 0.82089 1.00000
  Er7 Er 0.50208 0.00417 0.17911 1.00000
  Er8 Er 0.89803 0.29888 0.57298 1.00000
  Er9 Er 0.40085 0.29888 0.57298 1.00000
  Er10 Er 0.90620 0.30487 0.07692 1.00000
  Er11 Er 0.39867 0.30487 0.07692 1.00000
  Er12 Er 0.00203 0.00405 0.83010 1.00000
  Sn1 Sn 0.30578 0.61155 0.65143 1.00000
  Sn2 Sn 0.31428 0.62856 0.15989 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.68572 0.37144 0.84011 1.00000
  Sn5 Sn 0.69422 0.38845 0.34857 1.00000
  C1 C 0.75003 0.00000 0.00000 1.00000
  C2 C 0.24997 1.00000 1.00000 1.00000
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