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Ac2Tb3Sm4

Alexandria ALEX

Alex-ID: agm005641640 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac2Tb3Sm4
Alex-ID
agm005641640
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
646.70
ų
Cell a
8.9633
Å
Cell b
8.8089
Å
Cell c
8.8119
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tb3Sm4
Ac
4.00 · 22.2%
Tb
6.00 · 33.3%
Sm
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
0.1552
eV/atom
Corrected total energy
-79.2218
eV
Raw total energy
-79.2218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.7374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Tb2Sm Ac Sm

Computed at

2023-06-28 20:47:36.659844

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: agm005641640).

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 agm005641640
data_agm005641640
_cell_length_a     8.96328
_cell_length_b     8.80888
_cell_length_c     8.81190
_cell_angle_alpha  90.00002
_cell_angle_beta   90.00006
_cell_angle_gamma  111.64365
_cell_volume       646.70305
_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 0.54864 0.17620 0.34751 1.00000
  Ac2 Ac 0.95136 0.82380 0.84751 1.00000
  Ac3 Ac 0.45136 0.82380 0.65249 1.00000
  Ac4 Ac 0.04864 0.17620 0.15249 1.00000
  Tb1 Tb 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.75204 0.24852 0.82679 1.00000
  Tb4 Tb 0.74796 0.75148 0.32679 1.00000
  Tb5 Tb 0.24796 0.75148 0.17321 1.00000
  Tb6 Tb 0.25204 0.24852 0.67321 1.00000
  Sm1 Sm 0.87006 0.08725 0.53752 1.00000
  Sm2 Sm 0.62994 0.91275 0.03752 1.00000
  Sm3 Sm 0.12994 0.91275 0.46248 1.00000
  Sm4 Sm 0.37006 0.08725 0.96248 1.00000
  Sm5 Sm 0.85474 0.48496 0.13629 1.00000
  Sm6 Sm 0.64526 0.51504 0.63629 1.00000
  Sm7 Sm 0.14526 0.51504 0.86371 1.00000
  Sm8 Sm 0.35474 0.48496 0.36371 1.00000
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