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Pu2MgIn3

Alexandria ALEX

Alex-ID: agm017457327 · Space group: Imm2 (#44)

Basic Information

Formula
Pu2MgIn3
Alex-ID
agm017457327
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
150.50
ų
Cell a
6.1089
Å
Cell b
6.1089
Å
Cell c
6.1089
Å
α angle
130.04
°
β angle
115.57
°
γ angle
85.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2MgIn3
Pu
2.00 · 33.3%
Mg
1.00 · 16.7%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.1441
eV/atom
Corrected total energy
-39.4317
eV
Raw total energy
-39.4317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
18.7229
Total magnetisation
11.7107
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

PuMgIn PuIn3 PuIn

Computed at

2025-04-13 16:45:17

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: agm017457327).

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 agm017457327
data_agm017457327
_cell_length_a     6.10889
_cell_length_b     6.10889
_cell_length_c     6.10889
_cell_angle_alpha  130.04206
_cell_angle_beta   115.56713
_cell_angle_gamma  85.70348
_cell_volume       150.50491
_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 0.74779 0.49964 0.24814 1.00000
  Pu2 Pu 0.25150 0.49964 0.75186 1.00000
  Mg1 Mg 0.83152 0.83152 0.00000 1.00000
  In1 In 0.16103 0.16103 0.00000 1.00000
  In2 In 0.67087 0.17087 0.50000 1.00000
  In3 In 0.33415 0.83415 0.50000 1.00000
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