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Sm2Er5Tm12

Alexandria ALEX

Alex-ID: agm005662087 · Space group: P-1 (#2)

Basic Information

Formula
Sm2Er5Tm12
Alex-ID
agm005662087
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
578.52
ų
Cell a
6.0701
Å
Cell b
12.6340
Å
Cell c
12.6284
Å
α angle
127.98
°
β angle
85.35
°
γ angle
124.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Er5Tm12
Sm
2.00 · 10.5%
Er
5.00 · 26.3%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-85.4422
eV
Raw total energy
-85.4422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
25.8202
Total magnetisation
0.0060
μB

Additional Information

Prototype ID

A2B5C12_344_spg2

Decomposition

ErTm2 ErTm5 Sm

Computed at

2023-06-27 15:53:31.112317

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: agm005662087).

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 agm005662087
data_agm005662087
_cell_length_a     6.07012
_cell_length_b     12.63400
_cell_length_c     12.62843
_cell_angle_alpha  127.97668
_cell_angle_beta   85.35170
_cell_angle_gamma  124.06960
_cell_volume       578.52407
_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 0.73759 0.15838 0.18496 1.00000
  Sm2 Sm 0.26241 0.84162 0.81504 1.00000
  Er1 Er 0.21040 0.47301 0.55257 1.00000
  Er2 Er 0.52603 0.68385 0.13172 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.47397 0.31615 0.86828 1.00000
  Er5 Er 0.78960 0.52699 0.44743 1.00000
  Tm1 Tm 0.15771 0.10494 0.29041 1.00000
  Tm2 Tm 0.10334 0.73513 0.02609 1.00000
  Tm3 Tm 0.68294 0.78785 0.92066 1.00000
  Tm4 Tm 0.94813 0.63227 0.23664 1.00000
  Tm5 Tm 0.37024 0.58040 0.34220 1.00000
  Tm6 Tm 0.42185 0.94826 0.60475 1.00000
  Tm7 Tm 0.57815 0.05174 0.39525 1.00000
  Tm8 Tm 0.05187 0.36773 0.76336 1.00000
  Tm9 Tm 0.62976 0.41960 0.65780 1.00000
  Tm10 Tm 0.89666 0.26487 0.97391 1.00000
  Tm11 Tm 0.31706 0.21215 0.07934 1.00000
  Tm12 Tm 0.84229 0.89506 0.70959 1.00000
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