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Ac2Tb2Sm5

Alexandria ALEX

Alex-ID: agm005565643 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ac2Tb2Sm5
Alex-ID
agm005565643
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
330.37
ų
Cell a
3.7314
Å
Cell b
12.3878
Å
Cell c
9.6954
Å
α angle
53.04
°
β angle
101.32
°
γ angle
81.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tb2Sm5
Ac
2.00 · 22.2%
Tb
2.00 · 22.2%
Sm
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1213
eV/atom
Formation energy
0.1202
eV/atom
Corrected total energy
-40.0176
eV
Raw total energy
-40.0176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_894_spg2

Decomposition

Tb2Sm Ac Sm

Computed at

2023-06-03 11:01:31.597718

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: agm005565643).

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 agm005565643
data_agm005565643
_cell_length_a     3.73144
_cell_length_b     12.38782
_cell_length_c     9.69540
_cell_angle_alpha  53.03985
_cell_angle_beta   101.31727
_cell_angle_gamma  81.51919
_cell_volume       330.37483
_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 0.78019 0.64220 0.19280 1.00000
  Ac2 Ac 0.21981 0.35780 0.80720 1.00000
  Tb1 Tb 0.90191 0.90762 0.71061 1.00000
  Tb2 Tb 0.09809 0.09238 0.28939 1.00000
  Sm1 Sm 0.80754 0.79751 0.41651 1.00000
  Sm2 Sm 0.19246 0.20249 0.58349 1.00000
  Sm3 Sm 0.59307 0.62506 0.81406 1.00000
  Sm4 Sm 0.40693 0.37494 0.18594 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
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