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Tm4PuH10

Alexandria ALEX

Alex-ID: agm006516656 · Space group: R-3m (#166)

Basic Information

Formula
Tm4PuH10
Alex-ID
agm006516656
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.89
ų
Cell a
14.9101
Å
Cell b
14.9101
Å
Cell c
14.9101
Å
α angle
13.92
°
β angle
13.92
°
γ angle
13.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4PuH10
Tm
4.00 · 26.7%
Pu
1.00 · 6.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.7105
eV/atom
Corrected total energy
-75.2735
eV
Raw total energy
-75.2735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8232
Total magnetisation
-5.5187
μB

Additional Information

Prototype ID

AB4C10_127_spg166

Decomposition

Tm4PuH10

Computed at

2024-03-03 17:49:59.876870

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: agm006516656).

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 agm006516656
data_agm006516656
_cell_length_a     14.91010
_cell_length_b     14.91010
_cell_length_c     14.91010
_cell_angle_alpha  13.91767
_cell_angle_beta   13.91767
_cell_angle_gamma  13.91767
_cell_volume       166.89059
_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 0.40168 0.40168 0.40168 1.00000
  Tm2 Tm 0.80074 0.80074 0.80074 1.00000
  Tm3 Tm 0.19926 0.19926 0.19926 1.00000
  Tm4 Tm 0.59832 0.59832 0.59832 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.94791 0.94791 0.94791 1.00000
  H2 H 0.14973 0.14973 0.14973 1.00000
  H3 H 0.54875 0.54875 0.54875 1.00000
  H4 H 0.35278 0.35278 0.35278 1.00000
  H5 H 0.75105 0.75105 0.75105 1.00000
  H6 H 0.64722 0.64722 0.64722 1.00000
  H7 H 0.85027 0.85027 0.85027 1.00000
  H8 H 0.24895 0.24895 0.24895 1.00000
  H9 H 0.05209 0.05209 0.05209 1.00000
  H10 H 0.45125 0.45125 0.45125 1.00000
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