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Er2Pu5Ti2

Alexandria ALEX

Alex-ID: agm009701596 · Space group: P-1 (#2)

Basic Information

Formula
Er2Pu5Ti2
Alex-ID
agm009701596
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
208.05
ų
Cell a
3.2720
Å
Cell b
6.0283
Å
Cell c
11.2269
Å
α angle
76.20
°
β angle
99.48
°
γ angle
103.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Pu5Ti2
Er
2.00 · 22.2%
Pu
5.00 · 55.6%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2034
eV/atom
Formation energy
0.2034
eV/atom
Corrected total energy
-94.7448
eV
Raw total energy
-94.7448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
27.7597
Total magnetisation
16.2662
μB

Additional Information

Prototype ID

A2B2C5_246_spg12

Decomposition

Er Pu Ti

Computed at

2024-04-20 13:05:13.388055

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: agm009701596).

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 agm009701596
data_agm009701596
_cell_length_a     3.27199
_cell_length_b     6.02827
_cell_length_c     11.22690
_cell_angle_alpha  76.19939
_cell_angle_beta   99.48189
_cell_angle_gamma  103.05397
_cell_volume       208.05113
_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 0.35877 0.88735 0.76569 1.00000
  Er2 Er 0.64123 0.11265 0.23431 1.00000
  Pu1 Pu 0.35616 0.24278 0.48155 1.00000
  Pu2 Pu 0.64384 0.75722 0.51845 1.00000
  Pu3 Pu 0.25223 0.62639 0.08550 1.00000
  Pu4 Pu 0.74777 0.37361 0.91450 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.95493 0.62295 0.30576 1.00000
  Ti2 Ti 0.04507 0.37705 0.69424 1.00000
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