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Sm4Er3Bi4

Alexandria ALEX

Alex-ID: agm003379902 · Space group: Amm2 (#38)

Basic Information

Formula
Sm4Er3Bi4
Alex-ID
agm003379902
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
350.05
ų
Cell a
4.7271
Å
Cell b
6.6692
Å
Cell c
11.8740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Er3Bi4
Sm
4.00 · 36.4%
Er
3.00 · 27.3%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2039
eV/atom
Formation energy
-0.4868
eV/atom
Corrected total energy
-53.4609
eV
Raw total energy
-53.4609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
12.7440
Total magnetisation
0.0191
μB

Additional Information

Prototype ID

A3B4C4_72_spg38

Decomposition

Sm3Er2Bi3 Er

Computed at

2022-02-09 06:59:25.218431

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: agm003379902).

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 agm003379902
data_agm003379902
_cell_length_a     4.72711
_cell_length_b     6.66921
_cell_length_c     11.87404
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.75657
_cell_volume       350.04556
_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
  Sm1 Sm 0.65384 0.30768 0.50000 1.00000
  Sm2 Sm 0.59848 0.19697 0.00000 1.00000
  Sm3 Sm 0.06597 0.13194 0.75139 1.00000
  Sm4 Sm 0.06597 0.13194 0.24861 1.00000
  Er1 Er 0.36098 0.72196 0.34867 1.00000
  Er2 Er 0.36098 0.72196 0.65133 1.00000
  Er3 Er 0.29590 0.59180 0.00000 1.00000
  Bi1 Bi 0.74543 0.49087 0.77621 1.00000
  Bi2 Bi 0.74543 0.49087 0.22379 1.00000
  Bi3 Bi 0.95640 0.91281 0.50000 1.00000
  Bi4 Bi 0.94909 0.89819 0.00000 1.00000
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