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SmY3Tm8

Alexandria ALEX

Alex-ID: agm017605133 · Space group: P1 (#1)

Basic Information

Formula
SmY3Tm8
Alex-ID
agm017605133
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
374.94
ų
Cell a
6.6418
Å
Cell b
7.1886
Å
Cell c
9.1055
Å
α angle
66.71
°
β angle
72.41
°
γ angle
74.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY3Tm8
Sm
1.00 · 8.3%
Y
3.00 · 25.0%
Tm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
0.0011
eV/atom
Corrected total energy
-59.8716
eV
Raw total energy
-59.8716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
20.6883
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB3C8_355_spg1

Decomposition

YTm2 SmTm2

Computed at

2025-03-13 02:59:25

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: agm017605133).

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 agm017605133
data_agm017605133
_cell_length_a     6.64180
_cell_length_b     7.18859
_cell_length_c     9.10548
_cell_angle_alpha  66.71002
_cell_angle_beta   72.41225
_cell_angle_gamma  74.29733
_cell_volume       374.93579
_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 0.72697 0.30326 0.52834 1.00000
  Y1 Y 0.05733 0.13857 0.19259 1.00000
  Y2 Y 0.27919 0.69148 0.47110 1.00000
  Y3 Y 0.94825 0.85599 0.80778 1.00000
  Tm1 Tm 0.60890 0.52647 0.13843 1.00000
  Tm2 Tm 0.05658 0.63651 0.19304 1.00000
  Tm3 Tm 0.61289 0.02472 0.13898 1.00000
  Tm4 Tm 0.72242 0.80228 0.52935 1.00000
  Tm5 Tm 0.28290 0.19189 0.47137 1.00000
  Tm6 Tm 0.39119 0.96912 0.86261 1.00000
  Tm7 Tm 0.39406 0.46841 0.86224 1.00000
  Tm8 Tm 0.94792 0.35755 0.80761 1.00000
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