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Tb5(YH)2

Alexandria ALEX

Alex-ID: agm007015359 · Space group: P-1 (#2)

Basic Information

Formula
Tb5(YH)2
Alex-ID
agm007015359
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
233.72
ų
Cell a
6.2315
Å
Cell b
6.2331
Å
Cell c
6.3034
Å
α angle
99.33
°
β angle
99.78
°
γ angle
99.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(YH)2
Tb
5.00 · 55.6%
Y
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-0.2054
eV/atom
Corrected total energy
-44.4159
eV
Raw total energy
-44.4159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_241_spg12

Decomposition

TbY3H8 Tb2Y7 Tb5Y

Computed at

2024-05-29 05:41:39.822559

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: agm007015359).

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 agm007015359
data_agm007015359
_cell_length_a     6.23152
_cell_length_b     6.23311
_cell_length_c     6.30341
_cell_angle_alpha  99.33133
_cell_angle_beta   99.78417
_cell_angle_gamma  99.07095
_cell_volume       233.72311
_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 0.86246 0.71640 0.42666 1.00000
  Tb2 Tb 0.13754 0.28360 0.57334 1.00000
  Tb3 Tb 0.42839 0.85836 0.71708 1.00000
  Tb4 Tb 0.57161 0.14164 0.28292 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.71378 0.42573 0.86315 1.00000
  Y2 Y 0.28622 0.57427 0.13685 1.00000
  H1 H 0.32706 0.89419 0.03517 1.00000
  H2 H 0.67294 0.10581 0.96483 1.00000
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