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AcTb3Sm5

Alexandria ALEX

Alex-ID: agm003565005 · Space group: C2/m (#12)

Basic Information

Formula
AcTb3Sm5
Alex-ID
agm003565005
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
702.73
ų
Cell a
8.4953
Å
Cell b
8.4953
Å
Cell c
13.8277
Å
α angle
59.19
°
β angle
59.19
°
γ angle
87.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb3Sm5
Ac
2.00 · 11.1%
Tb
6.00 · 33.3%
Sm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.5438
eV/atom
Formation energy
0.5422
eV/atom
Corrected total energy
-73.4860
eV
Raw total energy
-73.4860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
26.4076
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C5_291_spg12

Decomposition

Tb2Sm Ac Sm

Computed at

2022-03-25 07:01:01.426768

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: agm003565005).

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 agm003565005
data_agm003565005
_cell_length_a     8.49526
_cell_length_b     8.49526
_cell_length_c     13.82768
_cell_angle_alpha  59.19418
_cell_angle_beta   59.19418
_cell_angle_gamma  87.57153
_cell_volume       702.73124
_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 0.98946 0.98946 0.77408 1.00000
  Ac2 Ac 0.01054 0.01054 0.22592 1.00000
  Tb1 Tb 0.66898 0.66898 0.82833 1.00000
  Tb2 Tb 0.66171 0.66171 0.34429 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Tb5 Tb 0.33102 0.33102 0.17167 1.00000
  Tb6 Tb 0.33829 0.33829 0.65571 1.00000
  Sm1 Sm 0.73876 0.24456 0.37156 1.00000
  Sm2 Sm 0.25401 0.74599 0.00000 1.00000
  Sm3 Sm 0.65341 0.65341 0.10013 1.00000
  Sm4 Sm 0.31968 0.31968 0.41778 1.00000
  Sm5 Sm 0.68032 0.68032 0.58222 1.00000
  Sm6 Sm 0.34659 0.34659 0.89987 1.00000
  Sm7 Sm 0.24456 0.73876 0.37156 1.00000
  Sm8 Sm 0.74599 0.25401 0.00000 1.00000
  Sm9 Sm 0.26124 0.75544 0.62844 1.00000
  Sm10 Sm 0.75544 0.26124 0.62844 1.00000
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