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PuTcSnH2

Alexandria ALEX

Alex-ID: agm007232928 · Space group: Cmcm (#63)

Basic Information

Formula
PuTcSnH2
Alex-ID
agm007232928
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
138.25
ų
Cell a
5.8325
Å
Cell b
5.8325
Å
Cell c
6.0875
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTcSnH2
Pu
2.00 · 20.0%
Tc
2.00 · 20.0%
Sn
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.3097
eV/atom
Corrected total energy
-73.4576
eV
Raw total energy
-73.4576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
22.7078
Total magnetisation
8.7429
μB

Additional Information

Prototype ID

ABCD2_2111_spg11

Decomposition

Pu2TcH6 PuSn3 Tc

Computed at

2024-12-03 06:11:45

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: agm007232928).

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 agm007232928
data_agm007232928
_cell_length_a     5.83252
_cell_length_b     5.83252
_cell_length_c     6.08752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.11873
_cell_volume       138.24914
_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
  Pu1 Pu 0.30233 0.69767 0.25000 1.00000
  Pu2 Pu 0.69767 0.30233 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.58761 0.41239 0.25000 1.00000
  Sn2 Sn 0.41239 0.58761 0.75000 1.00000
  H1 H 0.83548 0.16452 0.44000 1.00000
  H2 H 0.16452 0.83548 0.56000 1.00000
  H3 H 0.83548 0.16452 0.06000 1.00000
  H4 H 0.16452 0.83548 0.94000 1.00000
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