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PuTcAsH2

Alexandria ALEX

Alex-ID: agm007449077 · Space group: Cmcm (#63)

Basic Information

Formula
PuTcAsH2
Alex-ID
agm007449077
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
122.79
ų
Cell a
5.5785
Å
Cell b
5.5785
Å
Cell c
5.9267
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTcAsH2
Pu
2.00 · 20.0%
Tc
2.00 · 20.0%
As
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5231
eV/atom
Corrected total energy
-76.8845
eV
Raw total energy
-76.8845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
19.3796
Total magnetisation
9.3489
μB

Additional Information

Prototype ID

ABCD2_2111_spg11

Decomposition

PuTcAsH2

Computed at

2025-01-25 23:53:50

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: agm007449077).

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 agm007449077
data_agm007449077
_cell_length_a     5.57847
_cell_length_b     5.57847
_cell_length_c     5.92665
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.25985
_cell_volume       122.78712
_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 0.29673 0.70327 0.75000 1.00000
  Pu2 Pu 0.70327 0.29673 0.25000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  As1 As 0.58146 0.41854 0.75000 1.00000
  As2 As 0.41854 0.58146 0.25000 1.00000
  H1 H 0.83227 0.16773 0.93494 1.00000
  H2 H 0.16773 0.83227 0.06506 1.00000
  H3 H 0.83227 0.16773 0.56506 1.00000
  H4 H 0.16773 0.83227 0.43494 1.00000
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