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SmErBi2

Alexandria ALEX

Alex-ID: agm015200549 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
SmErBi2
Alex-ID
agm015200549
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
258.57
ų
Cell a
7.8011
Å
Cell b
7.8011
Å
Cell c
7.8011
Å
α angle
131.79
°
β angle
131.79
°
γ angle
70.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmErBi2
Sm
2.00 · 25.0%
Er
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.8616
eV/atom
Corrected total energy
-40.9891
eV
Raw total energy
-40.9891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
1.5648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

SmEr2Bi3 SmBi

Computed at

2025-07-01 11:46:17

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: agm015200549).

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 agm015200549
data_agm015200549
_cell_length_a     7.80113
_cell_length_b     7.80113
_cell_length_c     7.80113
_cell_angle_alpha  131.79071
_cell_angle_beta   131.79071
_cell_angle_gamma  70.55977
_cell_volume       258.57365
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.49703 0.99703 0.50000 1.00000
  Bi2 Bi 0.74703 0.74703 0.00000 1.00000
  Bi3 Bi 0.00297 0.50297 0.50000 1.00000
  Bi4 Bi 0.25297 0.25297 0.00000 1.00000
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