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TbSm6Er

Alexandria ALEX

Alex-ID: agm005752282 · Space group: Fmmm (#69)

Basic Information

Formula
TbSm6Er
Alex-ID
agm005752282
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
264.92
ų
Cell a
6.2378
Å
Cell b
6.2378
Å
Cell c
8.0699
Å
α angle
105.08
°
β angle
105.08
°
γ angle
109.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm6Er
Tb
1.00 · 12.5%
Sm
6.00 · 75.0%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-37.3732
eV
Raw total energy
-37.3732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
11.7564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_232_spg69

Decomposition

Tb4SmEr Tb(SmEr3)2 Sm

Computed at

2023-07-25 03:06:06.326515

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: agm005752282).

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 agm005752282
data_agm005752282
_cell_length_a     6.23784
_cell_length_b     6.23783
_cell_length_c     8.06990
_cell_angle_alpha  105.08465
_cell_angle_beta   105.08488
_cell_angle_gamma  109.20248
_cell_volume       264.92188
_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 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.62386 0.12396 0.24805 1.00000
  Sm2 Sm 0.87604 0.37613 0.75195 1.00000
  Sm3 Sm 0.24974 0.24975 0.49967 1.00000
  Sm4 Sm 0.12396 0.62387 0.24805 1.00000
  Sm5 Sm 0.37614 0.87604 0.75195 1.00000
  Sm6 Sm 0.75026 0.75025 0.50033 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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