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Sm7Er2

Alexandria ALEX

Alex-ID: agm008705441 · Space group: C2/m (#12)

Basic Information

Formula
Sm7Er2
Alex-ID
agm008705441
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.91
ų
Cell a
8.0411
Å
Cell b
8.0411
Å
Cell c
8.0599
Å
α angle
72.50
°
β angle
72.50
°
γ angle
36.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7Er2
Sm
7.00 · 77.8%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-42.0016
eV
Raw total energy
-42.0016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_151_spg2

Decomposition

SmEr2 Sm

Computed at

2024-05-10 16:10:03.604758

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: agm008705441).

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 agm008705441
data_agm008705441
_cell_length_a     8.04114
_cell_length_b     8.04114
_cell_length_c     8.05987
_cell_angle_alpha  72.50043
_cell_angle_beta   72.50043
_cell_angle_gamma  36.92094
_cell_volume       296.91446
_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 0.66628 0.66628 0.99914 1.00000
  Sm2 Sm 0.33372 0.33372 0.00086 1.00000
  Sm3 Sm 0.77818 0.77818 0.33396 1.00000
  Sm4 Sm 0.22182 0.22182 0.66604 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Sm6 Sm 0.88981 0.88981 0.66620 1.00000
  Sm7 Sm 0.11019 0.11019 0.33380 1.00000
  Er1 Er 0.55547 0.55547 0.66491 1.00000
  Er2 Er 0.44453 0.44453 0.33509 1.00000
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