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Ac6Tb3Sm2

Alexandria ALEX

Alex-ID: agm005606909 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Tb3Sm2
Alex-ID
agm005606909
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
450.98
ų
Cell a
6.6307
Å
Cell b
6.6185
Å
Cell c
12.0632
Å
α angle
84.92
°
β angle
79.82
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Tb3Sm2
Ac
6.00 · 54.5%
Tb
3.00 · 27.3%
Sm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1903
eV/atom
Formation energy
0.1890
eV/atom
Corrected total energy
-45.9159
eV
Raw total energy
-45.9159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

Tb2Sm Ac Sm

Computed at

2023-06-12 23:19:33.604794

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: agm005606909).

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 agm005606909
data_agm005606909
_cell_length_a     6.63072
_cell_length_b     6.61853
_cell_length_c     12.06315
_cell_angle_alpha  84.92149
_cell_angle_beta   79.82147
_cell_angle_gamma  59.93905
_cell_volume       450.98002
_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 0.41452 0.66772 0.74869 1.00000
  Ac2 Ac 0.74645 0.00000 0.74547 1.00000
  Ac3 Ac 0.08224 0.33228 0.74869 1.00000
  Ac4 Ac 0.25355 0.00000 0.25453 1.00000
  Ac5 Ac 0.58548 0.33228 0.25131 1.00000
  Ac6 Ac 0.91776 0.66772 0.25131 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.33377 0.33246 0.00000 1.00000
  Tb3 Tb 0.66623 0.66754 0.00000 1.00000
  Sm1 Sm 0.16873 0.66253 0.50000 1.00000
  Sm2 Sm 0.83127 0.33747 0.50000 1.00000
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