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AcTb3Sm2

Alexandria ALEX

Alex-ID: agm034966419 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AcTb3Sm2
Alex-ID
agm034966419
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
207.41
ų
Cell a
3.6717
Å
Cell b
3.6717
Å
Cell c
15.3852
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb3Sm2
Ac
1.00 · 16.7%
Tb
3.00 · 50.0%
Sm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
0.0428
eV/atom
Corrected total energy
-27.1956
eV
Raw total energy
-27.1956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
9.2050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Tb2Sm Ac Sm

Computed at

2025-04-13 17:36:25

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: agm034966419).

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 agm034966419
data_agm034966419
_cell_length_a     3.67165
_cell_length_b     3.67165
_cell_length_c     15.38523
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.40878
_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 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.67737 1.00000
  Tb3 Tb 0.50000 0.50000 0.32263 1.00000
  Sm1 Sm 0.00000 0.00000 0.83794 1.00000
  Sm2 Sm 0.00000 0.00000 0.16206 1.00000
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