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Tb2V5H2

Alexandria ALEX

Alex-ID: agm007178503 · Space group: P-1 (#2)

Basic Information

Formula
Tb2V5H2
Alex-ID
agm007178503
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
135.94
ų
Cell a
4.8482
Å
Cell b
5.0198
Å
Cell c
6.5828
Å
α angle
78.10
°
β angle
88.42
°
γ angle
118.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2V5H2
Tb
2.00 · 22.2%
V
5.00 · 55.6%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4006
eV/atom
Formation energy
0.1397
eV/atom
Corrected total energy
-60.0800
eV
Raw total energy
-60.0800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.3935
Total magnetisation
1.2329
μB

Additional Information

Prototype ID

A2B2C5_1918_spg12

Decomposition

Tb V TbH2

Computed at

2025-04-29 23:03:43

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: agm007178503).

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 agm007178503
data_agm007178503
_cell_length_a     4.84820
_cell_length_b     5.01977
_cell_length_c     6.58282
_cell_angle_alpha  78.10409
_cell_angle_beta   88.42386
_cell_angle_gamma  118.74606
_cell_volume       135.93938
_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 0.30144 0.60278 0.17457 1.00000
  Tb2 Tb 0.69856 0.39722 0.82543 1.00000
  V1 V 0.93426 0.86808 0.38161 1.00000
  V2 V 0.06574 0.13192 0.61839 1.00000
  V3 V 0.39437 0.80956 0.63188 1.00000
  V4 V 0.60563 0.19044 0.36812 1.00000
  V5 V 0.00000 0.00000 0.00000 1.00000
  H1 H 0.68073 0.88915 0.83458 1.00000
  H2 H 0.31927 0.11085 0.16542 1.00000
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