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Er5(PuTh)2

Alexandria ALEX

Alex-ID: agm010016784 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er5(PuTh)2
Alex-ID
agm010016784
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.43
ų
Cell a
6.0245
Å
Cell b
6.0245
Å
Cell c
10.4250
Å
α angle
73.83
°
β angle
73.83
°
γ angle
48.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5(PuTh)2
Er
5.00 · 55.6%
Pu
2.00 · 22.2%
Th
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
0.0896
eV/atom
Corrected total energy
-65.5168
eV
Raw total energy
-65.5168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
20.9141
Total magnetisation
12.8506
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

Er8Th Pu Er2Th

Computed at

2024-07-09 06:21:27.122350

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: agm010016784).

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 agm010016784
data_agm010016784
_cell_length_a     6.02446
_cell_length_b     6.02446
_cell_length_c     10.42504
_cell_angle_alpha  73.83350
_cell_angle_beta   73.83350
_cell_angle_gamma  48.89153
_cell_volume       271.42582
_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 0.67255 0.67255 0.27252 1.00000
  Er2 Er 0.32745 0.32745 0.72748 1.00000
  Er3 Er 0.00357 0.00357 0.16406 1.00000
  Er4 Er 0.99643 0.99643 0.83594 1.00000
  Er5 Er 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.66483 0.66483 0.94441 1.00000
  Pu2 Pu 0.33517 0.33517 0.05559 1.00000
  Th1 Th 0.66852 0.66852 0.61563 1.00000
  Th2 Th 0.33148 0.33148 0.38437 1.00000
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