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HEAS Data Platform · Materials Science Database

TbNiGe

Alexandria ALEX

Alex-ID: agm005589073 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
TbNiGe
Alex-ID
agm005589073
Elements
3
Sites
24
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
434.19
ų
Cell a
4.2546
Å
Cell b
7.2765
Å
Cell c
14.0252
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNiGe
Tb
8.00 · 33.3%
Ni
8.00 · 33.3%
Ge
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.7830
eV/atom
Corrected total energy
-139.0615
eV
Raw total energy
-139.0615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
10.4178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_267_spg59

Decomposition

TbNiGe

Computed at

2023-06-17 23:29:57.792200

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: agm005589073).

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 agm005589073
data_agm005589073
_cell_length_a     4.25455
_cell_length_b     7.27650
_cell_length_c     14.02517
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       434.19462
_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 0.50000 0.78735 0.74643 1.00000
  Tb2 Tb 0.00000 0.28648 0.50000 1.00000
  Tb3 Tb 0.50000 0.70621 0.50000 1.00000
  Tb4 Tb 0.00000 0.29379 0.00000 1.00000
  Tb5 Tb 0.00000 0.21265 0.75357 1.00000
  Tb6 Tb 0.00000 0.21265 0.24643 1.00000
  Tb7 Tb 0.50000 0.71352 0.00000 1.00000
  Tb8 Tb 0.50000 0.78735 0.25357 1.00000
  Ni1 Ni 0.00000 0.92101 0.10792 1.00000
  Ni2 Ni 0.00000 0.92101 0.89208 1.00000
  Ni3 Ni 0.50000 0.41874 0.84475 1.00000
  Ni4 Ni 0.00000 0.58126 0.34475 1.00000
  Ni5 Ni 0.50000 0.41874 0.15525 1.00000
  Ni6 Ni 0.50000 0.07899 0.39208 1.00000
  Ni7 Ni 0.50000 0.07899 0.60792 1.00000
  Ni8 Ni 0.00000 0.58126 0.65525 1.00000
  Ge1 Ge 0.00000 0.91195 0.60077 1.00000
  Ge2 Ge 0.00000 0.59038 0.85191 1.00000
  Ge3 Ge 0.50000 0.40962 0.35191 1.00000
  Ge4 Ge 0.00000 0.59038 0.14809 1.00000
  Ge5 Ge 0.50000 0.40962 0.64809 1.00000
  Ge6 Ge 0.00000 0.91195 0.39923 1.00000
  Ge7 Ge 0.50000 0.08805 0.10077 1.00000
  Ge8 Ge 0.50000 0.08805 0.89923 1.00000
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