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Er2Tm5Pu2

Alexandria ALEX

Alex-ID: agm009802256 · Space group: C2/m (#12)

Basic Information

Formula
Er2Tm5Pu2
Alex-ID
agm009802256
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.07
ų
Cell a
3.5990
Å
Cell b
8.7122
Å
Cell c
8.5088
Å
α angle
103.63
°
β angle
102.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Tm5Pu2
Er
2.00 · 22.2%
Tm
5.00 · 55.6%
Pu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
0.1148
eV/atom
Corrected total energy
-59.1135
eV
Raw total energy
-59.1135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_246_spg12

Decomposition

ErTm5 ErTm2 Pu

Computed at

2024-03-25 09:47:36.532032

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: agm009802256).

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 agm009802256
data_agm009802256
_cell_length_a     3.59899
_cell_length_b     8.71218
_cell_length_c     8.50882
_cell_angle_alpha  103.62915
_cell_angle_beta   102.20536
_cell_angle_gamma  90.00060
_cell_volume       253.07173
_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 0.88217 0.28539 0.76432 1.00000
  Er2 Er 0.11783 0.71461 0.23568 1.00000
  Tm1 Tm 0.56856 0.35436 0.13684 1.00000
  Tm2 Tm 0.43144 0.64564 0.86316 1.00000
  Tm3 Tm 0.68053 0.06959 0.36102 1.00000
  Tm4 Tm 0.31947 0.93041 0.63898 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.75663 0.58392 0.51330 1.00000
  Pu2 Pu 0.24337 0.41608 0.48670 1.00000
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