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Tb4Sm2DyHo

Alexandria ALEX

Alex-ID: agm004867413 · Space group: Imma (#74)

Basic Information

Formula
Tb4Sm2DyHo
Alex-ID
agm004867413
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
534.09
ų
Cell a
9.5140
Å
Cell b
9.5140
Å
Cell c
11.8040
Å
α angle
128.34
°
β angle
128.34
°
γ angle
88.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sm2DyHo
Tb
8.00 · 50.0%
Sm
4.00 · 25.0%
Dy
2.00 · 12.5%
Ho
2.00 · 12.5%

Energy & Stability

Energy above hull
0.4404
eV/atom
Formation energy
0.4295
eV/atom
Corrected total energy
-67.4447
eV
Raw total energy
-67.4447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
34.3551
Total magnetisation
7.0484
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Tb2Ho Tb2Sm TbSm4Ho Tb(SmDy3)2

Computed at

2023-01-29 13:37:51.898801

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: agm004867413).

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 agm004867413
data_agm004867413
_cell_length_a     9.51404
_cell_length_b     9.51404
_cell_length_c     11.80403
_cell_angle_alpha  128.34309
_cell_angle_beta   128.34311
_cell_angle_gamma  88.49082
_cell_volume       534.08555
_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 0.24660 0.75075 0.99873 1.00000
  Tb2 Tb 0.74924 0.25341 0.50127 1.00000
  Tb3 Tb 0.25076 0.74658 0.49873 1.00000
  Tb4 Tb 0.75342 0.24925 0.00127 1.00000
  Tb5 Tb 0.75125 0.74734 0.99760 1.00000
  Tb6 Tb 0.75266 0.74875 0.50240 1.00000
  Tb7 Tb 0.24734 0.25126 0.49760 1.00000
  Tb8 Tb 0.24875 0.25266 0.00240 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.50000 0.50000 1.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.99999 0.00000 1.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.00001 1.00000
  Ho2 Ho 1.00000 0.50000 0.49999 1.00000
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