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PuMg2CrH8

Alexandria ALEX

Alex-ID: agm007434839 · Space group: P2/m (#10)

Basic Information

Formula
PuMg2CrH8
Alex-ID
agm007434839
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
105.73
ų
Cell a
4.5254
Å
Cell b
4.3909
Å
Cell c
5.8940
Å
α angle
115.47
°
β angle
89.90
°
γ angle
90.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMg2CrH8
Pu
1.00 · 8.3%
Mg
2.00 · 16.7%
Cr
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.2690
eV/atom
Corrected total energy
-56.2904
eV
Raw total energy
-56.2904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0448
eV
DOS at Fermi level
6.5057
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D8_162_spg2

Decomposition

PuMgH5 Mg2CrH8 MgH2 Cr

Computed at

2024-02-08 08:45:03

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: agm007434839).

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 agm007434839
data_agm007434839
_cell_length_a     4.52542
_cell_length_b     4.39091
_cell_length_c     5.89398
_cell_angle_alpha  115.47058
_cell_angle_beta   89.90252
_cell_angle_gamma  90.33765
_cell_volume       105.73252
_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 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.49872 0.67952 0.78570 1.00000
  Mg2 Mg 0.50128 0.32048 0.21430 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.99732 0.36499 0.28671 1.00000
  H2 H 0.25858 0.17070 0.88054 1.00000
  H3 H 0.25960 0.83667 0.12141 1.00000
  H4 H 0.00268 0.63501 0.71329 1.00000
  H5 H 0.74142 0.82930 0.11946 1.00000
  H6 H 0.74040 0.16333 0.87859 1.00000
  H7 H 0.50030 0.23383 0.52993 1.00000
  H8 H 0.49970 0.76617 0.47007 1.00000
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