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Sm5(ErTm6)2

Alexandria ALEX

Alex-ID: agm003372525 · Space group: C2/m (#12)

Basic Information

Formula
Sm5(ErTm6)2
Alex-ID
agm003372525
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
605.03
ų
Cell a
9.2139
Å
Cell b
8.9787
Å
Cell c
8.5262
Å
α angle
91.79
°
β angle
90.00
°
γ angle
120.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(ErTm6)2
Sm
5.00 · 26.3%
Er
2.00 · 10.5%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1293
eV/atom
Formation energy
0.1216
eV/atom
Corrected total energy
-84.0904
eV
Raw total energy
-84.0903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.1974
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

ErTm5 Sm SmTm2

Computed at

2022-02-08 11:49:25.631187

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: agm003372525).

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 agm003372525
data_agm003372525
_cell_length_a     9.21387
_cell_length_b     8.97874
_cell_length_c     8.52617
_cell_angle_alpha  91.79176
_cell_angle_beta   90.00000
_cell_angle_gamma  120.87013
_cell_volume       605.03246
_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 0.23091 0.46182 0.57137 1.00000
  Sm2 Sm 0.29337 0.58675 0.98282 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.70663 0.41325 0.01718 1.00000
  Sm5 Sm 0.76909 0.53818 0.42863 1.00000
  Er1 Er 0.67401 0.00000 0.00000 1.00000
  Er2 Er 0.32599 1.00000 1.00000 1.00000
  Tm1 Tm 0.92561 0.85121 0.12529 1.00000
  Tm2 Tm 0.03094 0.70392 0.76004 1.00000
  Tm3 Tm 0.67298 0.70392 0.76004 1.00000
  Tm4 Tm 0.18083 0.74127 0.33268 1.00000
  Tm5 Tm 0.56045 0.74127 0.33268 1.00000
  Tm6 Tm 0.44382 0.88763 0.66591 1.00000
  Tm7 Tm 0.55618 0.11237 0.33409 1.00000
  Tm8 Tm 0.81917 0.25873 0.66732 1.00000
  Tm9 Tm 0.43955 0.25873 0.66732 1.00000
  Tm10 Tm 0.96906 0.29608 0.23996 1.00000
  Tm11 Tm 0.32702 0.29608 0.23996 1.00000
  Tm12 Tm 0.07439 0.14879 0.87471 1.00000
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