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PuCrGeH2

Alexandria ALEX

Alex-ID: agm007451978 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PuCrGeH2
Alex-ID
agm007451978
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
123.34
ų
Cell a
5.7395
Å
Cell b
5.7395
Å
Cell c
5.8503
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCrGeH2
Pu
2.00 · 20.0%
Cr
2.00 · 20.0%
Ge
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.3619
eV/atom
Corrected total energy
-73.7238
eV
Raw total energy
-73.7238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
20.7844
Total magnetisation
14.9506
μB

Additional Information

Prototype ID

ABCD2_26_spg63

Decomposition

PuGe3 Cr3Ge PuH3 PuGeH

Computed at

2024-12-27 19:18:03

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: agm007451978).

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 agm007451978
data_agm007451978
_cell_length_a     5.73946
_cell_length_b     5.73946
_cell_length_c     5.85027
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.20626
_cell_volume       123.34310
_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 0.78913 0.21087 0.25000 1.00000
  Pu2 Pu 0.21087 0.78913 0.75000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.07343 0.92657 0.25000 1.00000
  Ge2 Ge 0.92657 0.07343 0.75000 1.00000
  H1 H 0.33761 0.66239 0.43777 1.00000
  H2 H 0.66239 0.33761 0.56223 1.00000
  H3 H 0.33761 0.66239 0.06223 1.00000
  H4 H 0.66239 0.33761 0.93777 1.00000
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