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Sm8Er6O

Alexandria ALEX

Alex-ID: agm072137019 · Space group: P-1 (#2)

Basic Information

Formula
Sm8Er6O
Alex-ID
agm072137019
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
456.57
ų
Cell a
6.2149
Å
Cell b
8.0024
Å
Cell c
9.4985
Å
α angle
85.32
°
β angle
77.39
°
γ angle
82.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Er6O
Sm
8.00 · 53.3%
Er
6.00 · 40.0%
O
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-0.3859
eV/atom
Corrected total energy
-75.9125
eV
Raw total energy
-75.2102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
18.1928
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_724_spg2

Decomposition

SmEr2 Er2O3 Sm

Computed at

2024-10-07 03:11:04.928042

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: agm072137019).

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 agm072137019
data_agm072137019
_cell_length_a     6.21490
_cell_length_b     8.00240
_cell_length_c     9.49854
_cell_angle_alpha  85.31827
_cell_angle_beta   77.38637
_cell_angle_gamma  82.71560
_cell_volume       456.56926
_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 0.75154 0.00218 0.24600 1.00000
  Sm2 Sm 0.24846 0.99782 0.75400 1.00000
  Sm3 Sm 0.95877 0.56651 0.32644 1.00000
  Sm4 Sm 0.10383 0.27725 0.03735 1.00000
  Sm5 Sm 0.69552 0.14164 0.89429 1.00000
  Sm6 Sm 0.04123 0.43349 0.67356 1.00000
  Sm7 Sm 0.89617 0.72275 0.96265 1.00000
  Sm8 Sm 0.30448 0.85836 0.10571 1.00000
  Er1 Er 0.39126 0.71482 0.46511 1.00000
  Er2 Er 0.82218 0.85464 0.60220 1.00000
  Er3 Er 0.52985 0.43141 0.18265 1.00000
  Er4 Er 0.60874 0.28518 0.53489 1.00000
  Er5 Er 0.17782 0.14536 0.39780 1.00000
  Er6 Er 0.47015 0.56859 0.81735 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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