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Er3Tm6Pu

Alexandria ALEX

Alex-ID: agm005997278 · Space group: C2 (#5)

Basic Information

Formula
Er3Tm6Pu
Alex-ID
agm005997278
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
298.07
ų
Cell a
9.4388
Å
Cell b
9.9388
Å
Cell c
6.7330
Å
α angle
42.44
°
β angle
44.37
°
γ angle
58.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Tm6Pu
Er
3.00 · 30.0%
Tm
6.00 · 60.0%
Pu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1889
eV/atom
Formation energy
0.1795
eV/atom
Corrected total energy
-53.0544
eV
Raw total energy
-53.0544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.5282
Total magnetisation
6.3480
μB

Additional Information

Prototype ID

AB3C6_1220_spg5

Decomposition

ErTm2 Pu

Computed at

2023-09-15 07:00:54

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: agm005997278).

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 agm005997278
data_agm005997278
_cell_length_a     9.43884
_cell_length_b     9.93877
_cell_length_c     6.73297
_cell_angle_alpha  42.43891
_cell_angle_beta   44.37318
_cell_angle_gamma  58.19439
_cell_volume       298.06853
_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 0.39967 0.36506 0.79942 1.00000
  Er2 Er 0.60013 0.74416 0.99712 1.00000
  Er3 Er 0.20080 0.14162 0.60155 1.00000
  Tm1 Tm 0.89981 0.52441 0.30055 1.00000
  Tm2 Tm 0.15437 0.93269 0.36482 1.00000
  Tm3 Tm 0.64571 0.25153 0.23589 1.00000
  Tm4 Tm 0.06784 0.46142 0.72814 1.00000
  Tm5 Tm 0.73114 0.05768 0.87291 1.00000
  Tm6 Tm 0.40013 0.68867 0.80060 1.00000
  Pu1 Pu 0.90041 0.83277 0.29901 1.00000
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