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Sm2ErBi3

Alexandria ALEX

Alex-ID: agm014419979 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Sm2ErBi3
Alex-ID
agm014419979
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
784.29
ų
Cell a
6.3948
Å
Cell b
9.0220
Å
Cell c
13.5942
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ErBi3
Sm
8.00 · 33.3%
Er
4.00 · 16.7%
Bi
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.8830
eV/atom
Corrected total energy
-123.8028
eV
Raw total energy
-123.8028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
3.0502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_768_spg14

Decomposition

SmEr2Bi3 SmBi

Computed at

2025-02-28 20:00:02

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: agm014419979).

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 agm014419979
data_agm014419979
_cell_length_a     6.39476
_cell_length_b     9.02196
_cell_length_c     13.59420
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       784.29363
_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 0.25000 0.37488 0.74693 1.00000
  Sm2 Sm 0.25000 0.87488 0.75307 1.00000
  Sm3 Sm 0.25000 0.37427 0.41747 1.00000
  Sm4 Sm 0.25000 0.87427 0.08253 1.00000
  Sm5 Sm 0.75000 0.12573 0.91747 1.00000
  Sm6 Sm 0.75000 0.62573 0.58253 1.00000
  Sm7 Sm 0.75000 0.12512 0.24693 1.00000
  Sm8 Sm 0.75000 0.62512 0.25307 1.00000
  Er1 Er 0.25000 0.37538 0.08549 1.00000
  Er2 Er 0.25000 0.87538 0.41451 1.00000
  Er3 Er 0.75000 0.12462 0.58549 1.00000
  Er4 Er 0.75000 0.62462 0.91451 1.00000
  Bi1 Bi 0.25000 0.11939 0.58148 1.00000
  Bi2 Bi 0.25000 0.61939 0.91852 1.00000
  Bi3 Bi 0.25000 0.13043 0.91897 1.00000
  Bi4 Bi 0.25000 0.63043 0.58103 1.00000
  Bi5 Bi 0.25000 0.12490 0.24954 1.00000
  Bi6 Bi 0.25000 0.62490 0.25046 1.00000
  Bi7 Bi 0.75000 0.37510 0.74954 1.00000
  Bi8 Bi 0.75000 0.87510 0.75046 1.00000
  Bi9 Bi 0.75000 0.36957 0.41897 1.00000
  Bi10 Bi 0.75000 0.86957 0.08103 1.00000
  Bi11 Bi 0.75000 0.38061 0.08148 1.00000
  Bi12 Bi 0.75000 0.88061 0.41852 1.00000
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