Navigation

HEAS Data Platform · Materials Science Database

Sm2ErCo9

Alexandria ALEX

Alex-ID: agm003540487 · Space group: R-3m (#166)

Basic Information

Formula
Sm2ErCo9
Alex-ID
agm003540487
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
176.83
ų
Cell a
4.9776
Å
Cell b
4.9776
Å
Cell c
8.7279
Å
α angle
73.43
°
β angle
73.43
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ErCo9
Sm
2.00 · 16.7%
Er
1.00 · 8.3%
Co
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.1099
eV/atom
Corrected total energy
-79.4421
eV
Raw total energy
-79.4421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4203
Total magnetisation
10.4076
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

SmEr2Co9 SmCo2 Sm2Co17

Computed at

2022-03-18 20:04:52.607554

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: agm003540487).

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 agm003540487
data_agm003540487
_cell_length_a     4.97757
_cell_length_b     4.97757
_cell_length_c     8.72794
_cell_angle_alpha  73.43210
_cell_angle_beta   73.43210
_cell_angle_gamma  60.00000
_cell_volume       176.83112
_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 0.86063 0.86063 0.41812 1.00000
  Sm2 Sm 0.13937 0.13937 0.58188 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.66615 0.66615 0.00156 1.00000
  Co2 Co 0.33385 0.33385 0.99844 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 0.42101 0.42101 0.23801 1.00000
  Co5 Co 0.91998 0.42101 0.23801 1.00000
  Co6 Co 0.42101 0.91998 0.23801 1.00000
  Co7 Co 0.57899 0.57899 0.76199 1.00000
  Co8 Co 0.57899 0.08002 0.76199 1.00000
  Co9 Co 0.08002 0.57899 0.76199 1.00000
Get direct link