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Sm3Tm13

Alexandria ALEX

Alex-ID: agm007804804 · Space group: Amm2 (#38)

Basic Information

Formula
Sm3Tm13
Alex-ID
agm007804804
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
489.21
ų
Cell a
7.0243
Å
Cell b
7.0243
Å
Cell c
9.9148
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Tm13
Sm
3.00 · 18.8%
Tm
13.00 · 81.3%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
0.0233
eV/atom
Corrected total energy
-71.9266
eV
Raw total energy
-71.9266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
18.6374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B13_26_spg8

Decomposition

SmTm15 Sm2Tm7

Computed at

2024-05-10 15:42:12.321275

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: agm007804804).

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 agm007804804
data_agm007804804
_cell_length_a     7.02434
_cell_length_b     7.02434
_cell_length_c     9.91478
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.87906
_cell_volume       489.20727
_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 0.00072 0.00072 0.75064 1.00000
  Sm2 Sm 0.74862 0.74862 0.50000 1.00000
  Sm3 Sm 0.00072 0.00072 0.24936 1.00000
  Tm1 Tm 0.00050 0.49941 0.75111 1.00000
  Tm2 Tm 0.49913 0.49913 0.75157 1.00000
  Tm3 Tm 0.49941 0.00050 0.75111 1.00000
  Tm4 Tm 0.25153 0.74822 0.50000 1.00000
  Tm5 Tm 0.74822 0.25153 0.50000 1.00000
  Tm6 Tm 0.25136 0.25136 0.50000 1.00000
  Tm7 Tm 0.00050 0.49941 0.24889 1.00000
  Tm8 Tm 0.49913 0.49913 0.24843 1.00000
  Tm9 Tm 0.49941 0.00050 0.24889 1.00000
  Tm10 Tm 0.74847 0.74847 0.00000 1.00000
  Tm11 Tm 0.25124 0.74919 0.00000 1.00000
  Tm12 Tm 0.74919 0.25124 0.00000 1.00000
  Tm13 Tm 0.25184 0.25184 0.00000 1.00000
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