Navigation

HEAS Data Platform · Materials Science Database

TbSmEr3

Alexandria ALEX

Alex-ID: agm003706901 · Space group: Cmcm (#63)

Basic Information

Formula
TbSmEr3
Alex-ID
agm003706901
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
344.48
ų
Cell a
3.5934
Å
Cell b
8.5288
Å
Cell c
11.4966
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSmEr3
Tb
2.00 · 20.0%
Sm
2.00 · 20.0%
Er
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3159
eV/atom
Formation energy
0.3097
eV/atom
Corrected total energy
-42.9917
eV
Raw total energy
-42.9917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
15.9829
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_4958_spg63

Decomposition

Tb2SmEr6 Tb4SmEr Tb(SmEr3)2

Computed at

2022-04-17 23:39:24.837328

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: agm003706901).

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 agm003706901
data_agm003706901
_cell_length_a     3.59338
_cell_length_b     8.52876
_cell_length_c     11.49659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.12546
_cell_volume       344.47644
_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 0.31206 0.12384 0.25000 1.00000
  Tb2 Tb 0.68794 0.87616 0.75000 1.00000
  Sm1 Sm 0.98701 0.47139 0.25000 1.00000
  Sm2 Sm 0.01299 0.52861 0.75000 1.00000
  Er1 Er 0.84246 0.18525 0.99927 1.00000
  Er2 Er 0.15754 0.81475 0.00073 1.00000
  Er3 Er 0.84246 0.18525 0.50073 1.00000
  Er4 Er 0.15754 0.81475 0.49927 1.00000
  Er5 Er 0.65255 0.80394 0.25000 1.00000
  Er6 Er 0.34745 0.19606 0.75000 1.00000
Get direct link