Navigation

HEAS Data Platform · Materials Science Database

Tb5SmNi2

Alexandria ALEX

Alex-ID: agm006017403 · Space group: Cmcm (#63)

Basic Information

Formula
Tb5SmNi2
Alex-ID
agm006017403
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
440.25
ų
Cell a
3.6572
Å
Cell b
6.7957
Å
Cell c
18.3920
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5SmNi2
Tb
10.00 · 62.5%
Sm
2.00 · 12.5%
Ni
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-0.1359
eV/atom
Corrected total energy
-81.0796
eV
Raw total energy
-81.0796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
22.1535
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

AB2C5_488_spg63

Decomposition

Tb3Ni Sm TbNi

Computed at

2023-09-02 16:30:49

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: agm006017403).

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 agm006017403
data_agm006017403
_cell_length_a     3.65723
_cell_length_b     6.79572
_cell_length_c     18.39196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.60973
_cell_volume       440.24613
_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 0.93738 0.87476 0.91113 1.00000
  Tb2 Tb 0.93738 0.87476 0.58887 1.00000
  Tb3 Tb 0.32760 0.65521 0.44093 1.00000
  Tb4 Tb 0.32760 0.65521 0.05907 1.00000
  Tb5 Tb 0.57583 0.15166 0.25000 1.00000
  Tb6 Tb 0.42417 0.84834 0.75000 1.00000
  Tb7 Tb 0.67240 0.34479 0.55907 1.00000
  Tb8 Tb 0.67240 0.34479 0.94093 1.00000
  Tb9 Tb 0.06262 0.12524 0.08887 1.00000
  Tb10 Tb 0.06262 0.12524 0.41113 1.00000
  Sm1 Sm 0.69895 0.39791 0.75000 1.00000
  Sm2 Sm 0.30105 0.60209 0.25000 1.00000
  Ni1 Ni 0.71087 0.42173 0.36397 1.00000
  Ni2 Ni 0.71087 0.42173 0.13603 1.00000
  Ni3 Ni 0.28913 0.57827 0.63603 1.00000
  Ni4 Ni 0.28913 0.57827 0.86397 1.00000
Get direct link