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Sm4ErBi5

Alexandria ALEX

Alex-ID: agm006108014 · Space group: I4/m (#87)

Basic Information

Formula
Sm4ErBi5
Alex-ID
agm006108014
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
330.30
ų
Cell a
6.4192
Å
Cell b
7.8586
Å
Cell c
7.8586
Å
α angle
80.40
°
β angle
65.89
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4ErBi5
Sm
4.00 · 40.0%
Er
1.00 · 10.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.8984
eV/atom
Corrected total energy
-51.8455
eV
Raw total energy
-51.8455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0554
eV
DOS at Fermi level
1.6633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_593_spg87

Decomposition

SmEr2Bi3 SmBi

Computed at

2023-10-18 03:28:31

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: agm006108014).

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 agm006108014
data_agm006108014
_cell_length_a     6.41916
_cell_length_b     7.85856
_cell_length_c     7.85856
_cell_angle_alpha  80.39786
_cell_angle_beta   65.89448
_cell_angle_gamma  65.89448
_cell_volume       330.30166
_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 0.40277 0.39872 0.79750 1.00000
  Sm2 Sm 0.80149 0.79750 0.60128 1.00000
  Sm3 Sm 0.20027 0.20250 0.39872 1.00000
  Sm4 Sm 0.59899 0.60128 0.20250 1.00000
  Er1 Er 0.00162 0.00000 1.00000 1.00000
  Bi1 Bi 0.90167 0.39502 0.80343 1.00000
  Bi2 Bi 0.29670 0.80343 0.60498 1.00000
  Bi3 Bi 0.70511 0.19657 0.39502 1.00000
  Bi4 Bi 0.10013 0.60498 0.19657 1.00000
  Bi5 Bi 0.50155 1.00000 0.00000 1.00000
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