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HEAS Data Platform · Materials Science Database

Er4SnBiC

Alexandria ALEX

Alex-ID: agm062198754 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Er4SnBiC
Alex-ID
agm062198754
Elements
4
Sites
7
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
180.75
ų
Cell a
8.5856
Å
Cell b
8.5856
Å
Cell c
8.5856
Å
α angle
147.63
°
β angle
147.63
°
γ angle
46.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4SnBiC
Er
4.00 · 57.1%
Sn
1.00 · 14.3%
Bi
1.00 · 14.3%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.6672
eV/atom
Corrected total energy
-40.0296
eV
Raw total energy
-40.0296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_88_spg107

Decomposition

Er3SnC ErBi

Computed at

2024-10-15 20:12:59.700071

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: agm062198754).

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 agm062198754
data_agm062198754
_cell_length_a     8.58555
_cell_length_b     8.58555
_cell_length_c     8.58555
_cell_angle_alpha  147.63076
_cell_angle_beta   147.63076
_cell_angle_gamma  46.43074
_cell_volume       180.74737
_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 0.99720 0.49720 0.50000 1.00000
  Er2 Er 0.49720 0.99720 0.50000 1.00000
  Er3 Er 0.84519 0.84519 0.00000 1.00000
  Er4 Er 0.15537 0.15537 0.00000 1.00000
  Sn1 Sn 0.35778 0.35778 0.00000 1.00000
  Bi1 Bi 0.64458 0.64458 0.00000 1.00000
  C1 C 0.00268 0.00268 0.00000 1.00000
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