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Tb2(H3W)3

Alexandria ALEX

Alex-ID: agm006197872 · Space group: P1 (#1)

Basic Information

Formula
Tb2(H3W)3
Alex-ID
agm006197872
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.56
ų
Cell a
4.8706
Å
Cell b
4.8814
Å
Cell c
6.5778
Å
α angle
89.64
°
β angle
90.50
°
γ angle
121.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(H3W)3
Tb
2.00 · 14.3%
W
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2428
eV/atom
Formation energy
-0.1620
eV/atom
Corrected total energy
-79.5496
eV
Raw total energy
-79.5496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_506_spg12

Decomposition

TbH3 H2 W

Computed at

2024-02-02 12:02:52

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: agm006197872).

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 agm006197872
data_agm006197872
_cell_length_a     4.87059
_cell_length_b     4.88142
_cell_length_c     6.57783
_cell_angle_alpha  89.63814
_cell_angle_beta   90.49503
_cell_angle_gamma  121.34767
_cell_volume       133.55632
_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 0.36771 0.66105 0.67044 1.00000
  Tb2 Tb 0.67874 0.33346 0.35138 1.00000
  W1 W 0.33845 0.66371 0.14705 1.00000
  W2 W 0.97058 0.00962 0.06158 1.00000
  W3 W 0.68549 0.32635 0.86039 1.00000
  H1 H 0.16426 0.28710 0.29976 1.00000
  H2 H 0.70833 0.82409 0.30607 1.00000
  H3 H 0.40132 0.06864 0.08442 1.00000
  H4 H 0.37576 0.14056 0.66190 1.00000
  H5 H 0.85362 0.18825 0.66628 1.00000
  H6 H 0.21137 0.78920 0.36775 1.00000
  H7 H 0.83339 0.62708 0.65605 1.00000
  H8 H 0.06107 0.69386 0.93719 1.00000
  H9 H 0.34991 0.38702 0.92975 1.00000
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