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SmEr2Tm6Sc

Alexandria ALEX

Alex-ID: agm004980271 · Space group: C2/c (#15)

Basic Information

Formula
SmEr2Tm6Sc
Alex-ID
agm004980271
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
606.09
ų
Cell a
9.2618
Å
Cell b
8.6055
Å
Cell c
8.6055
Å
α angle
117.20
°
β angle
93.38
°
γ angle
93.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr2Tm6Sc
Sm
2.00 · 10.0%
Er
4.00 · 20.0%
Tm
12.00 · 60.0%
Sc
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
0.1308
eV/atom
Corrected total energy
-91.4033
eV
Raw total energy
-91.4033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
27.6063
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

ErTm2 ErTm5 SmErSc6 Sm

Computed at

2022-08-02 13:15:23.257342

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: agm004980271).

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 agm004980271
data_agm004980271
_cell_length_a     9.26184
_cell_length_b     8.60552
_cell_length_c     8.60552
_cell_angle_alpha  117.20486
_cell_angle_beta   93.38231
_cell_angle_gamma  93.38231
_cell_volume       606.08707
_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 0.25000 0.97489 0.02511 1.00000
  Sm2 Sm 0.75000 0.02511 0.97489 1.00000
  Er1 Er 0.45055 0.79779 0.69221 1.00000
  Er2 Er 0.04945 0.30779 0.20221 1.00000
  Er3 Er 0.54945 0.20221 0.30779 1.00000
  Er4 Er 0.95055 0.69221 0.79779 1.00000
  Tm1 Tm 0.05719 0.12759 0.75362 1.00000
  Tm2 Tm 0.44281 0.24638 0.87241 1.00000
  Tm3 Tm 0.94281 0.87241 0.24638 1.00000
  Tm4 Tm 0.55719 0.75362 0.12759 1.00000
  Tm5 Tm 0.31222 0.99277 0.43750 1.00000
  Tm6 Tm 0.18778 0.56250 0.00723 1.00000
  Tm7 Tm 0.68778 0.00723 0.56250 1.00000
  Tm8 Tm 0.81222 0.43750 0.99277 1.00000
  Tm9 Tm 0.11417 0.70859 0.49059 1.00000
  Tm10 Tm 0.38583 0.50941 0.29141 1.00000
  Tm11 Tm 0.88583 0.29141 0.50941 1.00000
  Tm12 Tm 0.61417 0.49059 0.70859 1.00000
  Sc1 Sc 0.25000 0.41363 0.58637 1.00000
  Sc2 Sc 0.75000 0.58637 0.41363 1.00000
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