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PuMnSbH2

Alexandria ALEX

Alex-ID: agm007457417 · Space group: Cmcm (#63)

Basic Information

Formula
PuMnSbH2
Alex-ID
agm007457417
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
138.48
ų
Cell a
5.8781
Å
Cell b
5.8781
Å
Cell c
6.0924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMnSbH2
Pu
2.00 · 20.0%
Mn
2.00 · 20.0%
Sb
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.3622
eV/atom
Corrected total energy
-71.8291
eV
Raw total energy
-71.8291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
21.5637
Total magnetisation
16.7648
μB

Additional Information

Prototype ID

ABCD2_5_spg11

Decomposition

Mn2H PuH3 PuSb2

Computed at

2025-02-05 05:23:04

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: agm007457417).

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 agm007457417
data_agm007457417
_cell_length_a     5.87805
_cell_length_b     5.87805
_cell_length_c     6.09240
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.86298
_cell_volume       138.48103
_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 0.29216 0.70784 0.25000 1.00000
  Pu2 Pu 0.70784 0.29216 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.57713 0.42287 0.25000 1.00000
  Sb2 Sb 0.42287 0.57713 0.75000 1.00000
  H1 H 0.83866 0.16134 0.43537 1.00000
  H2 H 0.16134 0.83866 0.56463 1.00000
  H3 H 0.83866 0.16134 0.06463 1.00000
  H4 H 0.16134 0.83866 0.93537 1.00000
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