Navigation

HEAS Data Platform · Materials Science Database

TbSm6Er2Mg

Alexandria ALEX

Alex-ID: agm004980950 · Space group: C2/c (#15)

Basic Information

Formula
TbSm6Er2Mg
Alex-ID
agm004980950
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
646.65
ų
Cell a
9.2858
Å
Cell b
8.8597
Å
Cell c
8.8597
Å
α angle
117.06
°
β angle
92.61
°
γ angle
92.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm6Er2Mg
Tb
2.00 · 10.0%
Sm
12.00 · 60.0%
Er
4.00 · 20.0%
Mg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
0.1252
eV/atom
Corrected total energy
-84.8844
eV
Raw total energy
-84.8844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
27.4657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

Tb(SmEr3)2 TbSm5Mg6 Tb4SmEr Sm

Computed at

2022-07-27 03:07:11.200513

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: agm004980950).

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 agm004980950
data_agm004980950
_cell_length_a     9.28576
_cell_length_b     8.85968
_cell_length_c     8.85968
_cell_angle_alpha  117.05510
_cell_angle_beta   92.60747
_cell_angle_gamma  92.60747
_cell_volume       646.64519
_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 0.25000 0.97367 0.02633 1.00000
  Tb2 Tb 0.75000 0.02633 0.97367 1.00000
  Sm1 Sm 0.05264 0.12784 0.77447 1.00000
  Sm2 Sm 0.44736 0.22553 0.87216 1.00000
  Sm3 Sm 0.94736 0.87216 0.22553 1.00000
  Sm4 Sm 0.55264 0.77447 0.12784 1.00000
  Sm5 Sm 0.30310 0.00231 0.43666 1.00000
  Sm6 Sm 0.19690 0.56334 0.99769 1.00000
  Sm7 Sm 0.69690 0.99769 0.56334 1.00000
  Sm8 Sm 0.80310 0.43666 0.00231 1.00000
  Sm9 Sm 0.10580 0.71274 0.49308 1.00000
  Sm10 Sm 0.39420 0.50692 0.28726 1.00000
  Sm11 Sm 0.89420 0.28726 0.50692 1.00000
  Sm12 Sm 0.60580 0.49308 0.71274 1.00000
  Er1 Er 0.44818 0.79503 0.68950 1.00000
  Er2 Er 0.05182 0.31050 0.20497 1.00000
  Er3 Er 0.55182 0.20497 0.31050 1.00000
  Er4 Er 0.94818 0.68950 0.79503 1.00000
  Mg1 Mg 0.25000 0.41640 0.58360 1.00000
  Mg2 Mg 0.75000 0.58360 0.41640 1.00000
Get direct link