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Tb3Si3NiH

Alexandria ALEX

Alex-ID: agm073033554 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Tb3Si3NiH
Alex-ID
agm073033554
Elements
4
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
144.27
ų
Cell a
9.3390
Å
Cell b
9.3390
Å
Cell c
9.3390
Å
α angle
155.59
°
β angle
154.59
°
γ angle
35.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Si3NiH
Tb
3.00 · 37.5%
Si
3.00 · 37.5%
Ni
1.00 · 12.5%
H
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.7762
eV/atom
Corrected total energy
-45.3995
eV
Raw total energy
-45.3995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0748
eV
DOS at Fermi level
3.8206
Total magnetisation
0.1581
μB

Additional Information

Prototype ID

ABC3D3_115_spg44

Decomposition

TbH2 TbSi Tb(SiNi)2

Computed at

2024-10-29 03:42:42

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: agm073033554).

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 agm073033554
data_agm073033554
_cell_length_a     9.33901
_cell_length_b     9.33901
_cell_length_c     9.33901
_cell_angle_alpha  155.58649
_cell_angle_beta   154.59297
_cell_angle_gamma  35.52433
_cell_volume       144.26946
_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 0.00202 0.00202 0.00000 1.00000
  Tb2 Tb 0.81320 0.31320 0.50000 1.00000
  Tb3 Tb 0.18644 0.68644 0.50000 1.00000
  Si1 Si 0.44214 0.44214 0.00000 1.00000
  Si2 Si 0.63152 0.13152 0.50000 1.00000
  Si3 Si 0.36298 0.86298 0.50000 1.00000
  Ni1 Ni 0.56745 0.56745 0.00000 1.00000
  H1 H 0.25141 0.25141 0.00000 1.00000
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