Navigation

HEAS Data Platform · Materials Science Database

Tb2NiIr

Alexandria ALEX

Alex-ID: agm003623908 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tb2NiIr
Alex-ID
agm003623908
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
169.13
ų
Cell a
4.1033
Å
Cell b
5.6439
Å
Cell c
7.7794
Å
α angle
110.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NiIr
Tb
4.00 · 50.0%
Ni
2.00 · 25.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6585
eV/atom
Corrected total energy
-53.0868
eV
Raw total energy
-53.0868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
4.4645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_141_spg11

Decomposition

Tb2NiIr

Computed at

2022-04-14 17:46:11.676731

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: agm003623908).

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 agm003623908
data_agm003623908
_cell_length_a     4.10332
_cell_length_b     5.64386
_cell_length_c     7.77943
_cell_angle_alpha  110.15763
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.12536
_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 0.75000 0.21377 0.43184 1.00000
  Tb2 Tb 0.25000 0.78623 0.56816 1.00000
  Tb3 Tb 0.25000 0.78365 0.07397 1.00000
  Tb4 Tb 0.75000 0.21635 0.92603 1.00000
  Ni1 Ni 0.25000 0.34739 0.20940 1.00000
  Ni2 Ni 0.75000 0.65261 0.79060 1.00000
  Ir1 Ir 0.75000 0.64728 0.28505 1.00000
  Ir2 Ir 0.25000 0.35272 0.71495 1.00000
Get direct link