Navigation

HEAS Data Platform · Materials Science Database

Tb5Sm2Er5

Alexandria ALEX

Alex-ID: agm005649643 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Sm2Er5
Alex-ID
agm005649643
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.81
ų
Cell a
5.0127
Å
Cell b
7.9346
Å
Cell c
10.6468
Å
α angle
72.65
°
β angle
76.38
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sm2Er5
Tb
5.00 · 41.7%
Sm
2.00 · 16.7%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-55.1780
eV
Raw total energy
-55.1780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
16.8794
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Tb2SmEr6 Tb4SmEr Tb(SmEr3)2

Computed at

2023-06-19 07:36:49.436077

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: agm005649643).

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 agm005649643
data_agm005649643
_cell_length_a     5.01268
_cell_length_b     7.93455
_cell_length_c     10.64681
_cell_angle_alpha  72.65382
_cell_angle_beta   76.38430
_cell_angle_gamma  71.58598
_cell_volume       378.81333
_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 0.50000 1.00000
  Tb2 Tb 0.33382 0.33275 0.99962 1.00000
  Tb3 Tb 0.41559 0.91841 0.25042 1.00000
  Tb4 Tb 0.58441 0.08159 0.74958 1.00000
  Tb5 Tb 0.66618 0.66725 0.00038 1.00000
  Sm1 Sm 0.91695 0.41719 0.74892 1.00000
  Sm2 Sm 0.08305 0.58281 0.25108 1.00000
  Er1 Er 0.83219 0.83528 0.50034 1.00000
  Er2 Er 0.24940 0.75142 0.74977 1.00000
  Er3 Er 0.75060 0.24858 0.25023 1.00000
  Er4 Er 0.16781 0.16472 0.49966 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
Get direct link