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Tb3Ge2H3

Alexandria ALEX

Alex-ID: agm006437862 · Space group: Cmcm (#63)

Basic Information

Formula
Tb3Ge2H3
Alex-ID
agm006437862
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
273.32
ų
Cell a
5.8258
Å
Cell b
5.8258
Å
Cell c
11.9840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ge2H3
Tb
6.00 · 37.5%
Ge
4.00 · 25.0%
H
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.7229
eV/atom
Corrected total energy
-77.2675
eV
Raw total energy
-77.2675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0586
eV
DOS at Fermi level
3.3422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1473_spg12

Decomposition

TbGeH TbGe TbH2

Computed at

2024-02-27 10:51:31

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: agm006437862).

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 agm006437862
data_agm006437862
_cell_length_a     5.82577
_cell_length_b     5.82577
_cell_length_c     11.98402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.77896
_cell_volume       273.32171
_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 0.64990 0.35010 0.43030 1.00000
  Tb2 Tb 0.35010 0.64990 0.93030 1.00000
  Tb3 Tb 0.64990 0.35010 0.06970 1.00000
  Tb4 Tb 0.35010 0.64990 0.56970 1.00000
  Tb5 Tb 0.38591 0.61409 0.25000 1.00000
  Tb6 Tb 0.61409 0.38591 0.75000 1.00000
  Ge1 Ge 0.05220 0.94780 0.90671 1.00000
  Ge2 Ge 0.94780 0.05220 0.40671 1.00000
  Ge3 Ge 0.05220 0.94780 0.59329 1.00000
  Ge4 Ge 0.94780 0.05220 0.09329 1.00000
  H1 H 0.24246 0.75754 0.39899 1.00000
  H2 H 0.75754 0.24246 0.89899 1.00000
  H3 H 0.24246 0.75754 0.10101 1.00000
  H4 H 0.75754 0.24246 0.60101 1.00000
  H5 H 0.59649 0.40351 0.25000 1.00000
  H6 H 0.40351 0.59649 0.75000 1.00000
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