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TbH7(OsAu)2

Alexandria ALEX

Alex-ID: agm006454591 · Space group: Imm2 (#44)

Basic Information

Formula
TbH7(OsAu)2
Alex-ID
agm006454591
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
123.42
ų
Cell a
9.5177
Å
Cell b
9.5177
Å
Cell c
9.5177
Å
α angle
157.68
°
β angle
157.84
°
γ angle
31.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbH7(OsAu)2
Tb
1.00 · 8.3%
H
7.00 · 58.3%
Os
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2972
eV/atom
Formation energy
-0.0073
eV/atom
Corrected total energy
-56.4125
eV
Raw total energy
-56.4125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
1.9557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_152_spg44

Decomposition

H6Au TbH5Os Au Os

Computed at

2024-02-29 13:49:06.195205

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: agm006454591).

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 agm006454591
data_agm006454591
_cell_length_a     9.51772
_cell_length_b     9.51772
_cell_length_c     9.51772
_cell_angle_alpha  157.67869
_cell_angle_beta   157.84077
_cell_angle_gamma  31.65673
_cell_volume       123.41871
_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 0.00825 0.00000 0.00825 1.00000
  H1 H 0.10704 0.59178 0.51525 1.00000
  H2 H 0.22883 0.31320 0.91563 1.00000
  H3 H 0.43177 0.92049 0.51128 1.00000
  H4 H 0.92347 0.40822 0.51525 1.00000
  H5 H 0.60243 0.68680 0.91563 1.00000
  H6 H 0.59079 0.07951 0.51128 1.00000
  H7 H 0.39863 0.50000 0.89863 1.00000
  Os1 Os 0.61098 0.59287 0.01810 1.00000
  Os2 Os 0.42523 0.40713 0.01810 1.00000
  Au1 Au 0.37449 0.78831 0.58618 1.00000
  Au2 Au 0.79787 0.21169 0.58618 1.00000
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