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Ac4Tb2Sm3

Alexandria ALEX

Alex-ID: agm005641633 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Tb2Sm3
Alex-ID
agm005641633
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.86
ų
Cell a
5.4046
Å
Cell b
6.4492
Å
Cell c
11.3088
Å
α angle
74.91
°
β angle
90.01
°
γ angle
65.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Tb2Sm3
Ac
4.00 · 44.4%
Tb
2.00 · 22.2%
Sm
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
0.0521
eV/atom
Corrected total energy
-39.4003
eV
Raw total energy
-39.4003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

Tb2Sm Ac Sm

Computed at

2023-06-30 21:58:08.749301

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: agm005641633).

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 agm005641633
data_agm005641633
_cell_length_a     5.40464
_cell_length_b     6.44922
_cell_length_c     11.30884
_cell_angle_alpha  74.90979
_cell_angle_beta   90.01114
_cell_angle_gamma  65.22635
_cell_volume       342.86439
_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 0.66611 0.66765 0.88890 1.00000
  Ac2 Ac 0.00373 0.99283 0.33221 1.00000
  Ac3 Ac 0.99627 0.00717 0.66779 1.00000
  Ac4 Ac 0.33389 0.33235 0.11110 1.00000
  Tb1 Tb 0.32829 0.34316 0.77203 1.00000
  Tb2 Tb 0.67171 0.65684 0.22797 1.00000
  Sm1 Sm 0.33429 0.33139 0.44847 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.66571 0.66861 0.55153 1.00000
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