Navigation

HEAS Data Platform · Materials Science Database

Tb(SmEr)4

Alexandria ALEX

Alex-ID: agm034753837 · Space group: C2/m (#12)

Basic Information

Formula
Tb(SmEr)4
Alex-ID
agm034753837
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.90
ų
Cell a
9.5083
Å
Cell b
9.5083
Å
Cell c
9.5604
Å
α angle
64.77
°
β angle
115.23
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(SmEr)4
Tb
1.00 · 11.1%
Sm
4.00 · 44.4%
Er
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.0003
eV/atom
Corrected total energy
-41.7808
eV
Raw total energy
-41.7808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1194
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB4C4_435_spg12

Decomposition

Tb4SmEr Tb(SmEr3)2 Sm

Computed at

2025-02-13 09:12:04

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: agm034753837).

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 agm034753837
data_agm034753837
_cell_length_a     9.50831
_cell_length_b     9.50831
_cell_length_c     9.56039
_cell_angle_alpha  64.77381
_cell_angle_beta   115.22619
_cell_angle_gamma  158.22254
_cell_volume       288.89550
_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 0.00000 1.00000
  Sm1 Sm 0.33430 0.66570 0.99845 1.00000
  Sm2 Sm 0.66570 0.33430 0.00155 1.00000
  Sm3 Sm 0.85245 0.14755 0.33622 1.00000
  Sm4 Sm 0.14755 0.85245 0.66378 1.00000
  Er1 Er 0.81502 0.18498 0.66454 1.00000
  Er2 Er 0.18498 0.81502 0.33546 1.00000
  Er3 Er 0.51917 0.48083 0.33255 1.00000
  Er4 Er 0.48083 0.51917 0.66745 1.00000
Get direct link