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Sm6YEr2Th

Alexandria ALEX

Alex-ID: agm004978377 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Sm6YEr2Th
Alex-ID
agm004978377
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
665.36
ų
Cell a
9.6098
Å
Cell b
8.8236
Å
Cell c
8.8236
Å
α angle
116.36
°
β angle
93.70
°
γ angle
93.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6YEr2Th
Sm
12.00 · 60.0%
Y
2.00 · 10.0%
Er
4.00 · 20.0%
Th
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
0.1478
eV/atom
Corrected total energy
-99.7490
eV
Raw total energy
-99.7490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
28.8465
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

Sm2Y Sm Er2Th

Computed at

2022-08-06 06:30:39.895626

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: agm004978377).

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 agm004978377
data_agm004978377
_cell_length_a     9.60978
_cell_length_b     8.82364
_cell_length_c     8.82364
_cell_angle_alpha  116.35876
_cell_angle_beta   93.69812
_cell_angle_gamma  93.69812
_cell_volume       665.36269
_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 0.05811 0.11110 0.76214 1.00000
  Sm2 Sm 0.44189 0.23786 0.88890 1.00000
  Sm3 Sm 0.94189 0.88890 0.23786 1.00000
  Sm4 Sm 0.55811 0.76214 0.11110 1.00000
  Sm5 Sm 0.31584 0.98763 0.42886 1.00000
  Sm6 Sm 0.18416 0.57114 0.01237 1.00000
  Sm7 Sm 0.68416 0.01237 0.57114 1.00000
  Sm8 Sm 0.81584 0.42886 0.98763 1.00000
  Sm9 Sm 0.11807 0.70489 0.48374 1.00000
  Sm10 Sm 0.38193 0.51626 0.29511 1.00000
  Sm11 Sm 0.88193 0.29511 0.51626 1.00000
  Sm12 Sm 0.61807 0.48374 0.70489 1.00000
  Y1 Y 0.25000 0.40809 0.59191 1.00000
  Y2 Y 0.75000 0.59191 0.40809 1.00000
  Er1 Er 0.44892 0.79820 0.70487 1.00000
  Er2 Er 0.05108 0.29513 0.20180 1.00000
  Er3 Er 0.55108 0.20180 0.29513 1.00000
  Er4 Er 0.94892 0.70487 0.79820 1.00000
  Th1 Th 0.25000 0.96814 0.03186 1.00000
  Th2 Th 0.75000 0.03186 0.96814 1.00000
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