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Tm2Pa(H4Rh)3

Alexandria ALEX

Alex-ID: agm006598909 · Space group: P-1 (#2)

Basic Information

Formula
Tm2Pa(H4Rh)3
Alex-ID
agm006598909
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
194.37
ų
Cell a
5.3244
Å
Cell b
5.3838
Å
Cell c
7.6872
Å
α angle
84.14
°
β angle
94.59
°
γ angle
117.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Pa(H4Rh)3
Tm
2.00 · 11.1%
Pa
1.00 · 5.6%
H
12.00 · 66.7%
Rh
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2196
eV/atom
Formation energy
-0.3576
eV/atom
Corrected total energy
-85.8094
eV
Raw total energy
-85.8094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
8.7264
Total magnetisation
0.9648
μB

Additional Information

Prototype ID

AB2C3D12_148_spg12

Decomposition

TmH3 PaH3 PaHRh3 TmH6Rh

Computed at

2024-02-26 10:35:47

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: agm006598909).

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 agm006598909
data_agm006598909
_cell_length_a     5.32436
_cell_length_b     5.38379
_cell_length_c     7.68716
_cell_angle_alpha  84.14337
_cell_angle_beta   94.59491
_cell_angle_gamma  117.46283
_cell_volume       194.36602
_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
  Tm1 Tm 0.71052 0.34248 0.64107 1.00000
  Tm2 Tm 0.28948 0.65752 0.35893 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  H1 H 0.32275 0.68576 0.88646 1.00000
  H2 H 0.88772 0.25373 0.41820 1.00000
  H3 H 0.81265 0.61161 0.84793 1.00000
  H4 H 0.00750 0.87072 0.30354 1.00000
  H5 H 0.38624 0.14989 0.82658 1.00000
  H6 H 0.65890 0.73421 0.54438 1.00000
  H7 H 0.67725 0.31424 0.11354 1.00000
  H8 H 0.11228 0.74627 0.58180 1.00000
  H9 H 0.18735 0.38839 0.15207 1.00000
  H10 H 0.99250 0.12928 0.69646 1.00000
  H11 H 0.61376 0.85011 0.17342 1.00000
  H12 H 0.34110 0.26579 0.45562 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
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