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TbSm(Co2Ni3)2

Alexandria ALEX

Alex-ID: agm005277486 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
TbSm(Co2Ni3)2
Alex-ID
agm005277486
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
166.29
ų
Cell a
3.9789
Å
Cell b
4.9120
Å
Cell c
8.5084
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm(Co2Ni3)2
Tb
1.00 · 8.3%
Sm
1.00 · 8.3%
Co
4.00 · 33.3%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-0.1598
eV/atom
Corrected total energy
-74.4724
eV
Raw total energy
-74.4724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
20.4187
Total magnetisation
7.9414
μB

Additional Information

Prototype ID

ABC4D6_37_spg47

Decomposition

Tb2SmNi9 SmNi3 Co

Computed at

2023-04-21 13:11:54.526229

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: agm005277486).

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 agm005277486
data_agm005277486
_cell_length_a     3.97893
_cell_length_b     4.91205
_cell_length_c     8.50836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.29352
_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 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.33527 1.00000
  Co2 Co 0.00000 0.00000 0.83032 1.00000
  Co3 Co 0.00000 0.00000 0.16968 1.00000
  Co4 Co 0.00000 0.50000 0.66473 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.75110 0.25176 1.00000
  Ni4 Ni 0.50000 0.24890 0.74824 1.00000
  Ni5 Ni 0.50000 0.24890 0.25176 1.00000
  Ni6 Ni 0.50000 0.75110 0.74824 1.00000
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