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SmEr3

Alexandria ALEX

Alex-ID: agm010175602 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SmEr3
Alex-ID
agm010175602
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
376.47
ų
Cell a
9.4899
Å
Cell b
9.4899
Å
Cell c
9.4899
Å
α angle
44.13
°
β angle
44.13
°
γ angle
44.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr3
Sm
3.00 · 25.0%
Er
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
0.0058
eV/atom
Corrected total energy
-55.1662
eV
Raw total energy
-55.1662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0626
eV
DOS at Fermi level
17.7784
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3_1727_spg155

Decomposition

SmEr2 Sm2Er7

Computed at

2025-02-06 15:35:44

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: agm010175602).

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 agm010175602
data_agm010175602
_cell_length_a     9.48988
_cell_length_b     9.48988
_cell_length_c     9.48988
_cell_angle_alpha  44.13220
_cell_angle_beta   44.13220
_cell_angle_gamma  44.13220
_cell_volume       376.46972
_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 0.22190 0.22190 0.22190 1.00000
  Sm2 Sm 0.77810 0.77810 0.77810 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.77723 0.27822 0.27822 1.00000
  Er2 Er 0.27822 0.27822 0.77723 1.00000
  Er3 Er 0.27822 0.77723 0.27822 1.00000
  Er4 Er 0.00000 0.50000 0.50000 1.00000
  Er5 Er 0.50000 0.00000 0.50000 1.00000
  Er6 Er 0.50000 0.50000 0.00000 1.00000
  Er7 Er 0.72178 0.72178 0.22277 1.00000
  Er8 Er 0.22277 0.72178 0.72178 1.00000
  Er9 Er 0.72178 0.22277 0.72178 1.00000
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