Navigation

HEAS Data Platform · Materials Science Database

PuMgGe2Pt5

Alexandria ALEX

Alex-ID: agm005168166 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PuMgGe2Pt5
Alex-ID
agm005168166
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
163.12
ų
Cell a
4.2326
Å
Cell b
4.2326
Å
Cell c
9.1053
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMgGe2Pt5
Pu
1.00 · 11.1%
Mg
1.00 · 11.1%
Ge
2.00 · 22.2%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-0.5345
eV/atom
Corrected total energy
-60.4118
eV
Raw total energy
-60.4118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6753
Total magnetisation
4.7953
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

Mg2GePt5 PuGe2Pt3 Pu(GePt)2 PuPt2

Computed at

2023-01-16 05:18:44.453901

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: agm005168166).

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 agm005168166
data_agm005168166
_cell_length_a     4.23264
_cell_length_b     4.23264
_cell_length_c     9.10534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.12403
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.12996 1.00000
  Ge2 Ge 0.50000 0.50000 0.87004 1.00000
  Pt1 Pt 0.00000 0.50000 0.26839 1.00000
  Pt2 Pt 0.50000 0.00000 0.26839 1.00000
  Pt3 Pt 0.00000 0.50000 0.73161 1.00000
  Pt4 Pt 0.50000 0.00000 0.73161 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
Get direct link