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PuTcSbH2

Alexandria ALEX

Alex-ID: agm007458730 · Space group: Cmcm (#63)

Basic Information

Formula
PuTcSbH2
Alex-ID
agm007458730
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
137.74
ų
Cell a
5.8129
Å
Cell b
5.8129
Å
Cell c
6.0771
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTcSbH2
Pu
2.00 · 20.0%
Tc
2.00 · 20.0%
Sb
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3953
eV/atom
Corrected total energy
-74.5526
eV
Raw total energy
-74.5526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
22.4517
Total magnetisation
9.5816
μB

Additional Information

Prototype ID

ABCD2_5_spg11

Decomposition

PuTcSbH2

Computed at

2024-12-19 00:47:32

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: agm007458730).

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 agm007458730
data_agm007458730
_cell_length_a     5.81294
_cell_length_b     5.81294
_cell_length_c     6.07707
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.87178
_cell_volume       137.74436
_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 0.79760 0.20240 0.75000 1.00000
  Pu2 Pu 0.20240 0.79760 0.25000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.08346 0.91654 0.75000 1.00000
  Sb2 Sb 0.91654 0.08346 0.25000 1.00000
  H1 H 0.33673 0.66327 0.93546 1.00000
  H2 H 0.66327 0.33673 0.06454 1.00000
  H3 H 0.33673 0.66327 0.56454 1.00000
  H4 H 0.66327 0.33673 0.43546 1.00000
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