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ErPu4Ga15

Alexandria ALEX

Alex-ID: agm056202979 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ErPu4Ga15
Alex-ID
agm056202979
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
386.72
ų
Cell a
6.0763
Å
Cell b
6.0763
Å
Cell c
12.5904
Å
α angle
76.05
°
β angle
103.95
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPu4Ga15
Er
1.00 · 5.0%
Pu
4.00 · 20.0%
Ga
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.4167
eV/atom
Corrected total energy
-115.6651
eV
Raw total energy
-115.6651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
29.3809
Total magnetisation
-0.0170
μB

Additional Information

Prototype ID

AB4C15_0_spg166

Decomposition

ErGa3 PuGa3

Computed at

2024-12-10 20:25:15

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: agm056202979).

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 agm056202979
data_agm056202979
_cell_length_a     6.07631
_cell_length_b     6.07631
_cell_length_c     12.59039
_cell_angle_alpha  76.05445
_cell_angle_beta   103.94555
_cell_angle_gamma  119.98946
_cell_volume       386.71515
_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
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.87031 0.12969 0.11093 1.00000
  Pu2 Pu 0.12969 0.87031 0.88907 1.00000
  Pu3 Pu 0.59978 0.40022 0.29941 1.00000
  Pu4 Pu 0.40022 0.59978 0.70059 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.50000 1.00000
  Ga4 Ga 0.36512 0.13319 0.09694 1.00000
  Ga5 Ga 0.86681 0.63488 0.09694 1.00000
  Ga6 Ga 0.36484 0.63516 0.09709 1.00000
  Ga7 Ga 0.63488 0.86681 0.90306 1.00000
  Ga8 Ga 0.13319 0.36512 0.90306 1.00000
  Ga9 Ga 0.63516 0.36484 0.90291 1.00000
  Ga10 Ga 0.11429 0.42714 0.30187 1.00000
  Ga11 Ga 0.57286 0.88571 0.30187 1.00000
  Ga12 Ga 0.11451 0.88549 0.30194 1.00000
  Ga13 Ga 0.88571 0.57286 0.69813 1.00000
  Ga14 Ga 0.42714 0.11429 0.69813 1.00000
  Ga15 Ga 0.88549 0.11451 0.69806 1.00000
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