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ThAl4H8Rh

Alexandria ALEX

Alex-ID: agm006807630 · Space group: P1 (#1)

Basic Information

Formula
ThAl4H8Rh
Alex-ID
agm006807630
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
155.49
ų
Cell a
4.3429
Å
Cell b
4.6804
Å
Cell c
8.2985
Å
α angle
108.01
°
β angle
104.01
°
γ angle
88.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAl4H8Rh
Th
1.00 · 7.1%
Al
4.00 · 28.6%
H
8.00 · 57.1%
Rh
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2115
eV/atom
Formation energy
-0.2189
eV/atom
Corrected total energy
-58.7391
eV
Raw total energy
-58.7391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_191_spg1

Decomposition

Al9Rh2 Th4H15 AlH3 Al5Rh2

Computed at

2024-01-28 11:08:30.715398

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: agm006807630).

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 agm006807630
data_agm006807630
_cell_length_a     4.34286
_cell_length_b     4.68036
_cell_length_c     8.29847
_cell_angle_alpha  108.00902
_cell_angle_beta   104.01152
_cell_angle_gamma  88.04872
_cell_volume       155.48704
_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
  Th1 Th 0.42167 0.85157 0.58281 1.00000
  Al1 Al 0.79743 0.26244 0.43473 1.00000
  Al2 Al 0.61120 0.19579 0.03762 1.00000
  Al3 Al 0.08426 0.53211 0.98527 1.00000
  Al4 Al 0.17343 0.07832 0.22550 1.00000
  H1 H 0.73869 0.74959 0.86274 1.00000
  H2 H 0.96204 0.08092 0.69259 1.00000
  H3 H 0.05361 0.68831 0.20150 1.00000
  H4 H 0.24653 0.68091 0.80260 1.00000
  H5 H 0.42139 0.43938 0.34077 1.00000
  H6 H 0.88715 0.64870 0.49784 1.00000
  H7 H 0.53635 0.35872 0.59767 1.00000
  H8 H 0.51486 0.94959 0.34540 1.00000
  Rh1 Rh 0.05138 0.98363 0.89296 1.00000
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