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AcTm5Sn6

Alexandria ALEX

Alex-ID: agm003676439 · Space group: C2/m (#12)

Basic Information

Formula
AcTm5Sn6
Alex-ID
agm003676439
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.63
ų
Cell a
8.2694
Å
Cell b
6.3167
Å
Cell c
8.2828
Å
α angle
67.59
°
β angle
78.84
°
γ angle
59.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTm5Sn6
Ac
1.00 · 8.3%
Tm
5.00 · 41.7%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-0.5636
eV/atom
Corrected total energy
-57.2457
eV
Raw total energy
-57.2457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
8.7943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_69_spg12

Decomposition

Tm11Sn10 Ac3Sn4 TmSn2

Computed at

2022-04-10 03:43:07.135559

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: agm003676439).

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 agm003676439
data_agm003676439
_cell_length_a     8.26944
_cell_length_b     6.31670
_cell_length_c     8.28284
_cell_angle_alpha  67.58500
_cell_angle_beta   78.84122
_cell_angle_gamma  59.50035
_cell_volume       344.62692
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.14499 0.71002 1.00000
  Tm2 Tm 1.00000 0.32112 0.35776 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.67888 0.64224 1.00000
  Tm5 Tm 0.50000 0.85501 0.28998 1.00000
  Sn1 Sn 0.71587 0.12256 0.35265 1.00000
  Sn2 Sn 0.28413 0.52479 0.35265 1.00000
  Sn3 Sn 0.22112 0.31145 0.00000 1.00000
  Sn4 Sn 0.77888 0.68855 1.00000 1.00000
  Sn5 Sn 0.71587 0.47521 0.64735 1.00000
  Sn6 Sn 0.28413 0.87744 0.64735 1.00000
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