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ThTa(H3Rh)2

Alexandria ALEX

Alex-ID: agm007806220 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
ThTa(H3Rh)2
Alex-ID
agm007806220
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
208.99
ų
Cell a
5.5398
Å
Cell b
5.7106
Å
Cell c
7.3024
Å
α angle
90.07
°
β angle
112.64
°
γ angle
100.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTa(H3Rh)2
Th
2.00 · 10.0%
Ta
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-0.3257
eV/atom
Corrected total energy
-113.3473
eV
Raw total energy
-113.3473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
7.9312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2611_spg2

Decomposition

Ta2H2Rh Ta2HRh6 Th4H15 ThH6Rh

Computed at

2024-03-16 00:04:02.087087

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: agm007806220).

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 agm007806220
data_agm007806220
_cell_length_a     5.53981
_cell_length_b     5.71064
_cell_length_c     7.30240
_cell_angle_alpha  90.06830
_cell_angle_beta   112.63889
_cell_angle_gamma  100.50634
_cell_volume       208.99338
_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 0.20883 0.17824 0.31495 1.00000
  Th2 Th 0.79117 0.82176 0.68505 1.00000
  Ta1 Ta 0.27444 0.42623 0.82122 1.00000
  Ta2 Ta 0.72556 0.57377 0.17878 1.00000
  H1 H 0.06234 0.17260 0.92554 1.00000
  H2 H 0.58162 0.26528 0.23903 1.00000
  H3 H 0.93766 0.82740 0.07446 1.00000
  H4 H 0.41838 0.73472 0.76097 1.00000
  H5 H 0.77470 0.23832 0.10016 1.00000
  H6 H 0.39041 0.62456 0.37359 1.00000
  H7 H 0.22530 0.76168 0.89984 1.00000
  H8 H 0.60959 0.37544 0.62641 1.00000
  H9 H 0.44986 0.14745 0.80603 1.00000
  H10 H 0.07297 0.16216 0.60571 1.00000
  H11 H 0.55014 0.85255 0.19397 1.00000
  H12 H 0.92703 0.83784 0.39429 1.00000
  Rh1 Rh 0.19929 0.68354 0.50530 1.00000
  Rh2 Rh 0.22818 0.68682 0.11810 1.00000
  Rh3 Rh 0.80071 0.31646 0.49470 1.00000
  Rh4 Rh 0.77182 0.31318 0.88190 1.00000
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