Navigation

HEAS Data Platform · Materials Science Database

AcTb12Sm7

Alexandria ALEX

Alex-ID: agm003704259 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
AcTb12Sm7
Alex-ID
agm003704259
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
683.99
ų
Cell a
8.8237
Å
Cell b
8.8237
Å
Cell c
8.8237
Å
α angle
86.85
°
β angle
86.85
°
γ angle
86.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb12Sm7
Ac
1.00 · 5.0%
Tb
12.00 · 60.0%
Sm
7.00 · 35.0%

Energy & Stability

Energy above hull
0.2350
eV/atom
Formation energy
0.2321
eV/atom
Corrected total energy
-88.1194
eV
Raw total energy
-88.1194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.6198
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

Tb2Sm Ac Sm

Computed at

2022-04-13 22:40:17.792072

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: agm003704259).

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 agm003704259
data_agm003704259
_cell_length_a     8.82367
_cell_length_b     8.82367
_cell_length_c     8.82367
_cell_angle_alpha  86.85411
_cell_angle_beta   86.85411
_cell_angle_gamma  86.85411
_cell_volume       683.98927
_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
  Tb1 Tb 0.84945 0.26941 0.72065 1.00000
  Tb2 Tb 0.73059 0.27935 0.15055 1.00000
  Tb3 Tb 0.62339 0.13188 0.49384 1.00000
  Tb4 Tb 0.86812 0.50616 0.37661 1.00000
  Tb5 Tb 0.27935 0.15055 0.73059 1.00000
  Tb6 Tb 0.50616 0.37661 0.86812 1.00000
  Tb7 Tb 0.49384 0.62339 0.13188 1.00000
  Tb8 Tb 0.72065 0.84945 0.26941 1.00000
  Tb9 Tb 0.13188 0.49384 0.62339 1.00000
  Tb10 Tb 0.37661 0.86812 0.50616 1.00000
  Tb11 Tb 0.26941 0.72065 0.84945 1.00000
  Tb12 Tb 0.15055 0.73059 0.27935 1.00000
  Sm1 Sm 0.84419 0.60404 0.93331 1.00000
  Sm2 Sm 0.39596 0.06669 0.15581 1.00000
  Sm3 Sm 0.06669 0.15581 0.39596 1.00000
  Sm4 Sm 0.50000 0.50000 0.50000 1.00000
  Sm5 Sm 0.93331 0.84419 0.60404 1.00000
  Sm6 Sm 0.60404 0.93331 0.84419 1.00000
  Sm7 Sm 0.15581 0.39596 0.06669 1.00000
Get direct link