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Tb3SmDyEr

Alexandria ALEX

Alex-ID: agm005028056 · Space group: Cmcm (#63)

Basic Information

Formula
Tb3SmDyEr
Alex-ID
agm005028056
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
382.33
ų
Cell a
5.0275
Å
Cell b
7.9619
Å
Cell c
10.0712
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3SmDyEr
Tb
6.00 · 50.0%
Sm
2.00 · 16.7%
Dy
2.00 · 16.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-55.3416
eV
Raw total energy
-55.3416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
16.3341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_465_spg63

Decomposition

Tb5Er4 Tb4SmEr Tb2SmEr6 Tb(SmDy3)2

Computed at

2022-07-26 11:13:09.342238

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: agm005028056).

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 agm005028056
data_agm005028056
_cell_length_a     5.02752
_cell_length_b     7.96190
_cell_length_c     10.07117
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.48714
_cell_volume       382.33116
_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 0.66670 0.33360 0.50005 1.00000
  Tb2 Tb 0.33330 0.66640 0.49995 1.00000
  Tb3 Tb 0.33330 0.66640 0.00005 1.00000
  Tb4 Tb 0.66670 0.33360 0.99995 1.00000
  Tb5 Tb 0.16770 0.33507 0.75000 1.00000
  Tb6 Tb 0.83230 0.66493 0.25000 1.00000
  Sm1 Sm 0.49975 0.99943 0.75000 1.00000
  Sm2 Sm 0.50025 0.00057 0.25000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.83264 0.66552 0.75000 1.00000
  Er2 Er 0.16736 0.33448 0.25000 1.00000
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