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Sm5(ErTm)2

Alexandria ALEX

Alex-ID: agm009174445 · Space group: C2/m (#12)

Basic Information

Formula
Sm5(ErTm)2
Alex-ID
agm009174445
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.47
ų
Cell a
7.9689
Å
Cell b
7.9689
Å
Cell c
7.9954
Å
α angle
72.50
°
β angle
72.50
°
γ angle
36.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(ErTm)2
Sm
5.00 · 55.6%
Er
2.00 · 22.2%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
0.0246
eV/atom
Corrected total energy
-41.4647
eV
Raw total energy
-41.4647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

ErTm2 Sm3(Er2Tm)2 Sm

Computed at

2024-05-15 16:32:57.082412

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: agm009174445).

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 agm009174445
data_agm009174445
_cell_length_a     7.96892
_cell_length_b     7.96892
_cell_length_c     7.99537
_cell_angle_alpha  72.49523
_cell_angle_beta   72.49523
_cell_angle_gamma  36.95192
_cell_volume       289.46728
_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 0.55641 0.55641 0.16849 1.00000
  Sm2 Sm 0.44359 0.44359 0.83151 1.00000
  Sm3 Sm 0.88756 0.88756 0.16621 1.00000
  Sm4 Sm 0.11244 0.11244 0.83379 1.00000
  Sm5 Sm 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.77789 0.77789 0.83112 1.00000
  Er2 Er 0.22211 0.22211 0.16888 1.00000
  Tm1 Tm 0.66796 0.66796 0.50072 1.00000
  Tm2 Tm 0.33204 0.33204 0.49928 1.00000
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