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TbCeSm2Dy5

Alexandria ALEX

Alex-ID: agm005177574 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
TbCeSm2Dy5
Alex-ID
agm005177574
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
574.98
ų
Cell a
8.5850
Å
Cell b
8.5850
Å
Cell c
9.8850
Å
α angle
115.74
°
β angle
115.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCeSm2Dy5
Tb
2.00 · 11.1%
Ce
2.00 · 11.1%
Sm
4.00 · 22.2%
Dy
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3095
eV/atom
Formation energy
0.2760
eV/atom
Corrected total energy
-81.0960
eV
Raw total energy
-81.0960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
30.8587
Total magnetisation
1.9618
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Tb(SmDy3)2 Tb2Sm Sm Ce

Computed at

2023-01-21 09:42:58.143029

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: agm005177574).

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 agm005177574
data_agm005177574
_cell_length_a     8.58503
_cell_length_b     8.58503
_cell_length_c     9.88495
_cell_angle_alpha  115.73741
_cell_angle_beta   115.73741
_cell_angle_gamma  90.00000
_cell_volume       574.98020
_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
  Tb1 Tb 0.25000 0.25000 0.50000 1.00000
  Tb2 Tb 0.75000 0.75000 0.50000 1.00000
  Ce1 Ce 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.12116 0.37884 0.00000 1.00000
  Sm2 Sm 0.62116 0.12116 1.00000 1.00000
  Sm3 Sm 0.37884 0.87884 0.00000 1.00000
  Sm4 Sm 0.87884 0.62116 0.00000 1.00000
  Dy1 Dy 0.93880 0.43880 0.28059 1.00000
  Dy2 Dy 0.65821 0.15821 0.71941 1.00000
  Dy3 Dy 0.06120 0.56120 0.71941 1.00000
  Dy4 Dy 0.15821 0.06120 0.71941 1.00000
  Dy5 Dy 0.56120 0.65821 0.71941 1.00000
  Dy6 Dy 0.84179 0.93880 0.28059 1.00000
  Dy7 Dy 0.43880 0.34179 0.28059 1.00000
  Dy8 Dy 0.34179 0.84179 0.28059 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.00000 0.00000 0.00000 1.00000
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