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PuMnGe2Rh

Alexandria ALEX

Alex-ID: agm005017132 · Space group: I-4m2 (#119)

Basic Information

Formula
PuMnGe2Rh
Alex-ID
agm005017132
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
88.66
ų
Cell a
4.0482
Å
Cell b
4.0482
Å
Cell c
6.1209
Å
α angle
109.31
°
β angle
109.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMnGe2Rh
Pu
1.00 · 20.0%
Mn
1.00 · 20.0%
Ge
2.00 · 40.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.4915
eV/atom
Corrected total energy
-42.5453
eV
Raw total energy
-42.5453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3348
Total magnetisation
8.3624
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Pu(MnGe)6 Pu4Mn7Ge6 Pu(GeRh)2 PuGe3

Computed at

2022-07-04 15:00:34.743071

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: agm005017132).

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 agm005017132
data_agm005017132
_cell_length_a     4.04816
_cell_length_b     4.04816
_cell_length_c     6.12092
_cell_angle_alpha  109.31020
_cell_angle_beta   109.31021
_cell_angle_gamma  90.00000
_cell_volume       88.66279
_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 0.00000 1.00000
  Mn1 Mn 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.61705 0.61705 0.23410 1.00000
  Ge2 Ge 0.38295 0.38295 0.76590 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
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