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Tb2NiGeH

Alexandria ALEX

Alex-ID: agm007183198 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tb2NiGeH
Alex-ID
agm007183198
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
180.95
ų
Cell a
4.1188
Å
Cell b
5.7746
Å
Cell c
8.0297
Å
α angle
71.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NiGeH
Tb
4.00 · 40.0%
Ni
2.00 · 20.0%
Ge
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-0.6891
eV/atom
Corrected total energy
-52.7023
eV
Raw total energy
-52.7023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

Tb3NiGe2 TbNi TbNiGe TbH2

Computed at

2024-03-16 10:05:26.373755

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: agm007183198).

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 agm007183198
data_agm007183198
_cell_length_a     4.11875
_cell_length_b     5.77463
_cell_length_c     8.02973
_cell_angle_alpha  71.34617
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.94890
_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 0.80114 0.42877 1.00000
  Tb2 Tb 0.75000 0.27974 0.93375 1.00000
  Tb3 Tb 0.25000 0.19886 0.57123 1.00000
  Tb4 Tb 0.25000 0.72026 0.06625 1.00000
  Ni1 Ni 0.25000 0.14926 0.21835 1.00000
  Ni2 Ni 0.75000 0.85074 0.78165 1.00000
  Ge1 Ge 0.25000 0.64373 0.71139 1.00000
  Ge2 Ge 0.75000 0.35627 0.28861 1.00000
  H1 H 0.25000 0.12421 0.02236 1.00000
  H2 H 0.75000 0.87579 0.97764 1.00000
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