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TbGaTcH2

Alexandria ALEX

Alex-ID: agm007243277 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TbGaTcH2
Alex-ID
agm007243277
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
125.46
ų
Cell a
5.5817
Å
Cell b
5.5817
Å
Cell c
6.3763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbGaTcH2
Tb
2.00 · 20.0%
Ga
2.00 · 20.0%
Tc
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.5491
eV/atom
Corrected total energy
-54.5055
eV
Raw total energy
-54.5055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1153
eV
DOS at Fermi level
5.1699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

Tb4Ga12Tc TbH3 GaTc2 TbH2

Computed at

2025-03-04 21:51:11

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: agm007243277).

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 agm007243277
data_agm007243277
_cell_length_a     5.58175
_cell_length_b     5.58175
_cell_length_c     6.37631
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.83550
_cell_volume       125.46338
_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 0.29698 0.70302 0.75000 1.00000
  Tb2 Tb 0.70302 0.29698 0.25000 1.00000
  Ga1 Ga 0.57304 0.42696 0.75000 1.00000
  Ga2 Ga 0.42696 0.57304 0.25000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  H1 H 0.83146 0.16854 0.94806 1.00000
  H2 H 0.16854 0.83146 0.05194 1.00000
  H3 H 0.83146 0.16854 0.55194 1.00000
  H4 H 0.16854 0.83146 0.44806 1.00000
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