Navigation

HEAS Data Platform · Materials Science Database

Sm3(ErBi)2

Alexandria ALEX

Alex-ID: agm003308697 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(ErBi)2
Alex-ID
agm003308697
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.30
ų
Cell a
4.0328
Å
Cell b
7.3307
Å
Cell c
8.7205
Å
α angle
112.10
°
β angle
103.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(ErBi)2
Sm
3.00 · 42.9%
Er
2.00 · 28.6%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2970
eV/atom
Formation energy
-0.2694
eV/atom
Corrected total energy
-32.9437
eV
Raw total energy
-32.9437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_217_spg2

Decomposition

Sm3Er2Bi3 Sm5Bi3 Er

Computed at

2022-02-03 23:20:24.863800

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: agm003308697).

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 agm003308697
data_agm003308697
_cell_length_a     4.03284
_cell_length_b     7.33068
_cell_length_c     8.72052
_cell_angle_alpha  112.10315
_cell_angle_beta   103.36930
_cell_angle_gamma  90.00000
_cell_volume       231.30361
_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 0.50000 0.00000 1.00000
  Sm2 Sm 0.22194 0.69593 0.44388 1.00000
  Sm3 Sm 0.77806 0.30407 0.55612 1.00000
  Er1 Er 0.90684 0.81910 0.81368 1.00000
  Er2 Er 0.09316 0.18090 0.18632 1.00000
  Bi1 Bi 0.60070 0.86153 0.20140 1.00000
  Bi2 Bi 0.39930 0.13847 0.79860 1.00000
Get direct link