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TbSm3DyTm

Alexandria ALEX

Alex-ID: agm023080969 · Space group: Cmcm (#63)

Basic Information

Formula
TbSm3DyTm
Alex-ID
agm023080969
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
388.27
ų
Cell a
9.4950
Å
Cell b
9.4950
Å
Cell c
11.6100
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm3DyTm
Tb
2.00 · 16.7%
Sm
6.00 · 50.0%
Dy
2.00 · 16.7%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
0.0003
eV/atom
Corrected total energy
-55.7527
eV
Raw total energy
-55.7527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
13.9221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_473_spg63

Decomposition

TbSm4Tm Tb2Sm3Tm4 Tb2Sm Tb(SmDy3)2

Computed at

2025-02-13 09:11:50

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: agm023080969).

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 agm023080969
data_agm023080969
_cell_length_a     9.49495
_cell_length_b     9.49495
_cell_length_c     11.60997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.22541
_cell_volume       388.27445
_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 0.05637 0.94363 0.75000 1.00000
  Tb2 Tb 0.94363 0.05637 0.25000 1.00000
  Sm1 Sm 0.83328 0.16672 0.49761 1.00000
  Sm2 Sm 0.16672 0.83328 0.50239 1.00000
  Sm3 Sm 0.16672 0.83328 0.99761 1.00000
  Sm4 Sm 0.83328 0.16672 0.00239 1.00000
  Sm5 Sm 0.38874 0.61126 0.75000 1.00000
  Sm6 Sm 0.61126 0.38874 0.25000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.72219 0.27781 0.75000 1.00000
  Tm2 Tm 0.27781 0.72219 0.25000 1.00000
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