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Ac6SmTm2

Alexandria ALEX

Alex-ID: agm005771709 · Space group: C2/c (#15)

Basic Information

Formula
Ac6SmTm2
Alex-ID
agm005771709
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
748.53
ų
Cell a
10.0822
Å
Cell b
12.6566
Å
Cell c
12.6566
Å
α angle
43.80
°
β angle
46.44
°
γ angle
46.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6SmTm2
Ac
12.00 · 66.7%
Sm
2.00 · 11.1%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1691
eV/atom
Formation energy
0.1677
eV/atom
Corrected total energy
-73.6154
eV
Raw total energy
-73.6154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.8715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1749_spg15

Decomposition

SmTm2 Ac

Computed at

2023-07-09 16:12:34.077340

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: agm005771709).

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 agm005771709
data_agm005771709
_cell_length_a     10.08221
_cell_length_b     12.65656
_cell_length_c     12.65659
_cell_angle_alpha  43.80416
_cell_angle_beta   46.43762
_cell_angle_gamma  46.43772
_cell_volume       748.53127
_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 0.59230 0.68629 0.55464 1.00000
  Ac2 Ac 0.90770 0.44536 0.31371 1.00000
  Ac3 Ac 0.40770 0.31371 0.44536 1.00000
  Ac4 Ac 0.09230 0.55464 0.68629 1.00000
  Ac5 Ac 0.92620 0.90468 0.29579 1.00000
  Ac6 Ac 0.57379 0.70421 0.09532 1.00000
  Ac7 Ac 0.07380 0.09532 0.70421 1.00000
  Ac8 Ac 0.42621 0.29579 0.90468 1.00000
  Ac9 Ac 0.25297 0.64345 0.08443 1.00000
  Ac10 Ac 0.24703 0.91557 0.35655 1.00000
  Ac11 Ac 0.74703 0.35655 0.91557 1.00000
  Ac12 Ac 0.75297 0.08443 0.64345 1.00000
  Sm1 Sm 0.25000 0.10198 0.89802 1.00000
  Sm2 Sm 0.75000 0.89802 0.10198 1.00000
  Tm1 Tm 0.08373 0.70427 0.85971 1.00000
  Tm2 Tm 0.41627 0.14029 0.29573 1.00000
  Tm3 Tm 0.91627 0.29573 0.14029 1.00000
  Tm4 Tm 0.58373 0.85971 0.70427 1.00000
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