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Sm5Tm13

Alexandria ALEX

Alex-ID: agm066426257 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Tm13
Alex-ID
agm066426257
Elements
2
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
557.80
ų
Cell a
6.1534
Å
Cell b
6.1534
Å
Cell c
17.1336
Å
α angle
86.58
°
β angle
93.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Tm13
Sm
5.00 · 27.8%
Tm
13.00 · 72.2%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.0015
eV/atom
Corrected total energy
-81.7742
eV
Raw total energy
-81.7742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
23.7178
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A5B13_10_spg65

Decomposition

SmTm2 Sm2Tm7

Computed at

2025-03-09 07:32:14

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: agm066426257).

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 agm066426257
data_agm066426257
_cell_length_a     6.15338
_cell_length_b     6.15338
_cell_length_c     17.13362
_cell_angle_alpha  86.58123
_cell_angle_beta   93.41877
_cell_angle_gamma  59.99634
_cell_volume       557.80146
_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 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.16690 0.16690 0.50000 1.00000
  Sm3 Sm 0.83310 0.83310 0.50000 1.00000
  Sm4 Sm 0.66664 0.66664 0.00000 1.00000
  Sm5 Sm 0.33336 0.33336 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.11071 0.88929 0.33109 1.00000
  Tm3 Tm 0.88929 0.11071 0.66891 1.00000
  Tm4 Tm 0.38822 0.61178 0.16774 1.00000
  Tm5 Tm 0.61178 0.38822 0.83226 1.00000
  Tm6 Tm 0.05609 0.27600 0.16774 1.00000
  Tm7 Tm 0.27600 0.05609 0.83226 1.00000
  Tm8 Tm 0.72400 0.94391 0.16774 1.00000
  Tm9 Tm 0.94391 0.72400 0.83226 1.00000
  Tm10 Tm 0.22277 0.44383 0.66908 1.00000
  Tm11 Tm 0.55617 0.77723 0.66908 1.00000
  Tm12 Tm 0.44383 0.22277 0.33092 1.00000
  Tm13 Tm 0.77723 0.55617 0.33092 1.00000
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