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Tb2Sm4DyEr

Alexandria ALEX

Alex-ID: agm004867321 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb2Sm4DyEr
Alex-ID
agm004867321
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
260.18
ų
Cell a
5.0795
Å
Cell b
5.0674
Å
Cell c
11.3104
Å
α angle
63.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm4DyEr
Tb
2.00 · 25.0%
Sm
4.00 · 50.0%
Dy
1.00 · 12.5%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-37.1786
eV
Raw total energy
-37.1786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.6866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Tb(SmEr3)2 Tb4SmEr Tb(SmDy3)2 Sm

Computed at

2022-07-20 21:29:49.462807

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: agm004867321).

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 agm004867321
data_agm004867321
_cell_length_a     5.07950
_cell_length_b     5.06744
_cell_length_c     11.31040
_cell_angle_alpha  63.33949
_cell_angle_beta   89.99958
_cell_angle_gamma  89.99966
_cell_volume       260.17735
_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 0.00000 0.00000 1.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.75080 0.74935 1.00000
  Sm2 Sm 1.00000 0.24920 0.25064 1.00000
  Sm3 Sm 0.50000 0.74965 0.25027 1.00000
  Sm4 Sm 0.50000 0.25035 0.74973 1.00000
  Dy1 Dy 0.50000 0.50000 1.00000 1.00000
  Er1 Er 0.00000 0.49999 0.50000 1.00000
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