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Sm(ErTh)5

Alexandria ALEX

Alex-ID: agm003674892 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Sm(ErTh)5
Alex-ID
agm003674892
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
382.55
ų
Cell a
6.2958
Å
Cell b
6.2958
Å
Cell c
11.1443
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(ErTh)5
Sm
1.00 · 9.1%
Er
5.00 · 45.5%
Th
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3916
eV/atom
Formation energy
0.3777
eV/atom
Corrected total energy
-60.4945
eV
Raw total energy
-60.4945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2099
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5C5_44_spg187

Decomposition

Er2Th Sm SmTh4

Computed at

2022-04-09 17:33:03.420033

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: agm003674892).

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 agm003674892
data_agm003674892
_cell_length_a     6.29579
_cell_length_b     6.29579
_cell_length_c     11.14427
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       382.54537
_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 0.33333 0.66667 0.00000 1.00000
  Er1 Er 0.66667 0.33333 0.18301 1.00000
  Er2 Er 0.66667 0.33333 0.81699 1.00000
  Er3 Er 0.33333 0.66667 0.33070 1.00000
  Er4 Er 0.33333 0.66667 0.66930 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.34648 0.17324 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.26878 1.00000
  Th3 Th 0.82676 0.65352 0.50000 1.00000
  Th4 Th 0.82676 0.17324 0.50000 1.00000
  Th5 Th 0.00000 0.00000 0.73122 1.00000
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