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Ba5(ErPu)2

Alexandria ALEX

Alex-ID: agm009474334 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba5(ErPu)2
Alex-ID
agm009474334
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
396.14
ų
Cell a
6.2388
Å
Cell b
6.2388
Å
Cell c
11.7553
Å
α angle
90.01
°
β angle
90.01
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(ErPu)2
Ba
5.00 · 55.6%
Er
2.00 · 22.2%
Pu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4413
eV/atom
Formation energy
0.4413
eV/atom
Corrected total energy
-43.4312
eV
Raw total energy
-43.4312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
40.7588
Total magnetisation
13.0459
μB

Additional Information

Prototype ID

A2B2C5_302_spg164

Decomposition

Ba Er Pu

Computed at

2024-06-03 15:50:55.739925

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: agm009474334).

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 agm009474334
data_agm009474334
_cell_length_a     6.23877
_cell_length_b     6.23877
_cell_length_c     11.75526
_cell_angle_alpha  90.00764
_cell_angle_beta   90.00764
_cell_angle_gamma  59.97423
_cell_volume       396.13984
_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
  Ba1 Ba 0.66677 0.66677 0.87556 1.00000
  Ba2 Ba 0.33323 0.33323 0.12444 1.00000
  Ba3 Ba 0.33337 0.33337 0.44803 1.00000
  Ba4 Ba 0.66663 0.66663 0.55197 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00005 0.00005 0.33355 1.00000
  Er2 Er 0.99995 0.99995 0.66645 1.00000
  Pu1 Pu 0.66650 0.66650 0.24398 1.00000
  Pu2 Pu 0.33350 0.33350 0.75602 1.00000
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