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AcTb5SmDy2

Alexandria ALEX

Alex-ID: agm005166395 · Space group: I4/mcm (#140)

Basic Information

Formula
AcTb5SmDy2
Alex-ID
agm005166395
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
614.26
ų
Cell a
8.9828
Å
Cell b
8.9828
Å
Cell c
9.9144
Å
α angle
116.94
°
β angle
116.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb5SmDy2
Ac
2.00 · 11.1%
Tb
10.00 · 55.6%
Sm
2.00 · 11.1%
Dy
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2886
eV/atom
Formation energy
0.2745
eV/atom
Corrected total energy
-77.4604
eV
Raw total energy
-77.4604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Tb5Sm Tb(SmDy3)2 Ac Tb

Computed at

2023-01-19 13:52:06.416276

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: agm005166395).

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 agm005166395
data_agm005166395
_cell_length_a     8.98278
_cell_length_b     8.98278
_cell_length_c     9.91445
_cell_angle_alpha  116.93728
_cell_angle_beta   116.93728
_cell_angle_gamma  90.00000
_cell_volume       614.26005
_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 0.25000 0.25000 0.50000 1.00000
  Ac2 Ac 0.75000 0.75000 0.50000 1.00000
  Tb1 Tb 0.92576 0.42576 0.25305 1.00000
  Tb2 Tb 0.67272 0.17272 0.74695 1.00000
  Tb3 Tb 0.07424 0.57424 0.74695 1.00000
  Tb4 Tb 0.17272 0.07424 0.74695 1.00000
  Tb5 Tb 0.57424 0.67272 0.74695 1.00000
  Tb6 Tb 0.82728 0.92576 0.25305 1.00000
  Tb7 Tb 0.42576 0.32728 0.25305 1.00000
  Tb8 Tb 0.32728 0.82728 0.25305 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.25000 0.75000 0.50000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Dy1 Dy 0.11401 0.38599 0.00000 1.00000
  Dy2 Dy 0.61401 0.11401 1.00000 1.00000
  Dy3 Dy 0.38599 0.88599 0.00000 1.00000
  Dy4 Dy 0.88599 0.61401 0.00000 1.00000
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