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Ac4Tb5Sm2

Alexandria ALEX

Alex-ID: agm005676034 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Tb5Sm2
Alex-ID
agm005676034
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.46
ų
Cell a
5.3204
Å
Cell b
8.2512
Å
Cell c
11.2880
Å
α angle
122.05
°
β angle
103.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Tb5Sm2
Ac
4.00 · 36.4%
Tb
5.00 · 45.5%
Sm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
0.0550
eV/atom
Corrected total energy
-48.4375
eV
Raw total energy
-48.4375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_527_spg12

Decomposition

Tb5Sm Tb2Sm Ac

Computed at

2023-06-22 14:50:18.618874

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: agm005676034).

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 agm005676034
data_agm005676034
_cell_length_a     5.32036
_cell_length_b     8.25123
_cell_length_c     11.28801
_cell_angle_alpha  122.04762
_cell_angle_beta   103.63076
_cell_angle_gamma  90.00000
_cell_volume       403.46040
_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 0.31795 0.54738 0.63589 1.00000
  Ac2 Ac 0.04356 0.35652 0.08711 1.00000
  Ac3 Ac 0.68205 0.45262 0.36411 1.00000
  Ac4 Ac 0.95644 0.64348 0.91289 1.00000
  Tb1 Tb 0.77388 0.17271 0.54775 1.00000
  Tb2 Tb 0.22612 0.82729 0.45225 1.00000
  Tb3 Tb 0.86040 0.91434 0.72080 1.00000
  Tb4 Tb 0.50000 0.00000 0.00000 1.00000
  Tb5 Tb 0.13960 0.08566 0.27920 1.00000
  Sm1 Sm 0.40700 0.26288 0.81400 1.00000
  Sm2 Sm 0.59300 0.73712 0.18600 1.00000
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