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TbV(GaH4)2

Alexandria ALEX

Alex-ID: agm007226574 · Space group: P-1 (#2)

Basic Information

Formula
TbV(GaH4)2
Alex-ID
agm007226574
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
105.18
ų
Cell a
4.2794
Å
Cell b
4.5206
Å
Cell c
5.6035
Å
α angle
86.90
°
β angle
76.92
°
γ angle
85.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbV(GaH4)2
Tb
1.00 · 8.3%
V
1.00 · 8.3%
Ga
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2012
eV/atom
Formation energy
-0.1217
eV/atom
Corrected total energy
-47.1881
eV
Raw total energy
-47.1881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
1.9329
Total magnetisation
0.8694
μB

Additional Information

Prototype ID

ABC2D8_44_spg2

Decomposition

V8Ga41 VH2 TbH3 GaH6

Computed at

2025-05-27 08:54:10

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: agm007226574).

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 agm007226574
data_agm007226574
_cell_length_a     4.27936
_cell_length_b     4.52060
_cell_length_c     5.60352
_cell_angle_alpha  86.89782
_cell_angle_beta   76.92049
_cell_angle_gamma  85.42453
_cell_volume       105.18029
_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 0.00000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.09689 0.48560 0.21309 1.00000
  Ga2 Ga 0.90311 0.51440 0.78691 1.00000
  H1 H 0.32883 0.75535 0.86292 1.00000
  H2 H 0.67837 0.78445 0.13983 1.00000
  H3 H 0.93427 0.05958 0.69367 1.00000
  H4 H 0.67117 0.24465 0.13708 1.00000
  H5 H 0.32163 0.21555 0.86017 1.00000
  H6 H 0.06573 0.94042 0.30633 1.00000
  H7 H 0.26837 0.48746 0.48348 1.00000
  H8 H 0.73163 0.51254 0.51652 1.00000
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