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PuMnGa

Alexandria ALEX

Alex-ID: agm005641440 · Space group: Imma (#74)

Basic Information

Formula
PuMnGa
Alex-ID
agm005641440
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
106.91
ų
Cell a
5.3145
Å
Cell b
5.3145
Å
Cell c
5.3145
Å
α angle
91.07
°
β angle
121.41
°
γ angle
117.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMnGa
Pu
2.00 · 33.3%
Mn
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.2183
eV/atom
Corrected total energy
-54.3715
eV
Raw total energy
-54.3715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
11.6998
Total magnetisation
5.4027
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

PuMnGa

Computed at

2023-06-17 20:40:41.901405

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: agm005641440).

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 agm005641440
data_agm005641440
_cell_length_a     5.31448
_cell_length_b     5.31448
_cell_length_c     5.31448
_cell_angle_alpha  91.07087
_cell_angle_beta   121.40679
_cell_angle_gamma  117.40001
_cell_volume       106.91373
_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 0.25000 0.10947 0.85947 1.00000
  Pu2 Pu 0.75000 0.89053 0.14053 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
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