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Tb2Sc3Ni4

Alexandria ALEX

Alex-ID: agm005682680 · Space group: P2_1/c (#14)

Basic Information

Formula
Tb2Sc3Ni4
Alex-ID
agm005682680
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
342.32
ų
Cell a
7.3729
Å
Cell b
6.9931
Å
Cell c
6.9941
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sc3Ni4
Tb
4.00 · 22.2%
Sc
6.00 · 33.3%
Ni
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.4273
eV/atom
Corrected total energy
-110.4805
eV
Raw total energy
-110.4805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

ScNi Tb3Ni TbNi

Computed at

2023-06-28 06:30:22.487881

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: agm005682680).

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 agm005682680
data_agm005682680
_cell_length_a     7.37288
_cell_length_b     6.99315
_cell_length_c     6.99409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.32876
_cell_volume       342.31804
_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 0.58613 0.19695 0.32600 1.00000
  Tb2 Tb 0.91387 0.80305 0.82600 1.00000
  Tb3 Tb 0.41387 0.80305 0.67400 1.00000
  Tb4 Tb 0.08613 0.19695 0.17400 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.74913 0.24523 0.83308 1.00000
  Sc4 Sc 0.75087 0.75477 0.33308 1.00000
  Sc5 Sc 0.25087 0.75477 0.16692 1.00000
  Sc6 Sc 0.24913 0.24523 0.66692 1.00000
  Ni1 Ni 0.87770 0.08833 0.53953 1.00000
  Ni2 Ni 0.62230 0.91167 0.03953 1.00000
  Ni3 Ni 0.12230 0.91167 0.46047 1.00000
  Ni4 Ni 0.37770 0.08833 0.96047 1.00000
  Ni5 Ni 0.88263 0.50293 0.12658 1.00000
  Ni6 Ni 0.61737 0.49707 0.62658 1.00000
  Ni7 Ni 0.11737 0.49707 0.87342 1.00000
  Ni8 Ni 0.38263 0.50293 0.37342 1.00000
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