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Ac4Sm5Tm2

Alexandria ALEX

Alex-ID: agm005676022 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Sm5Tm2
Alex-ID
agm005676022
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.20
ų
Cell a
5.3234
Å
Cell b
8.2632
Å
Cell c
11.2426
Å
α angle
121.48
°
β angle
103.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Sm5Tm2
Ac
4.00 · 36.4%
Sm
5.00 · 45.5%
Tm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
0.0548
eV/atom
Corrected total energy
-48.3919
eV
Raw total energy
-48.3919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_527_spg12

Decomposition

SmTm2 Ac Sm

Computed at

2023-06-22 15:18:45.576787

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: agm005676022).

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 agm005676022
data_agm005676022
_cell_length_a     5.32341
_cell_length_b     8.26320
_cell_length_c     11.24257
_cell_angle_alpha  121.47663
_cell_angle_beta   103.69494
_cell_angle_gamma  90.00000
_cell_volume       405.19521
_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 0.31796 0.54304 0.63593 1.00000
  Ac2 Ac 0.04316 0.35731 0.08632 1.00000
  Ac3 Ac 0.68204 0.45696 0.36407 1.00000
  Ac4 Ac 0.95684 0.64269 0.91368 1.00000
  Sm1 Sm 0.77379 0.17185 0.54758 1.00000
  Sm2 Sm 0.22621 0.82815 0.45242 1.00000
  Sm3 Sm 0.86176 0.91506 0.72353 1.00000
  Sm4 Sm 0.50000 0.00000 0.00000 1.00000
  Sm5 Sm 0.13824 0.08494 0.27647 1.00000
  Tm1 Tm 0.40786 0.26456 0.81572 1.00000
  Tm2 Tm 0.59214 0.73544 0.18428 1.00000
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