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Er6Tm3Pu

Alexandria ALEX

Alex-ID: agm005997265 · Space group: C2 (#5)

Basic Information

Formula
Er6Tm3Pu
Alex-ID
agm005997265
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
300.15
ų
Cell a
9.4489
Å
Cell b
9.4505
Å
Cell c
6.6095
Å
α angle
45.57
°
β angle
45.63
°
γ angle
63.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Tm3Pu
Er
6.00 · 60.0%
Tm
3.00 · 30.0%
Pu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1859
eV/atom
Formation energy
0.1780
eV/atom
Corrected total energy
-53.3440
eV
Raw total energy
-53.3440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
13.7419
Total magnetisation
6.3582
μB

Additional Information

Prototype ID

AB3C6_1220_spg5

Decomposition

Er2Tm Pu

Computed at

2023-10-12 00:08:37

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: agm005997265).

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 agm005997265
data_agm005997265
_cell_length_a     9.44887
_cell_length_b     9.45050
_cell_length_c     6.60947
_cell_angle_alpha  45.57284
_cell_angle_beta   45.62520
_cell_angle_gamma  63.53999
_cell_volume       300.15157
_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 0.93469 0.54979 0.35975 1.00000
  Er2 Er 0.24981 0.86507 0.24082 1.00000
  Er3 Er 0.52456 0.27514 0.30040 1.00000
  Er4 Er 0.05668 0.33777 0.87464 1.00000
  Er5 Er 0.68919 0.11021 0.80049 1.00000
  Er6 Er 0.46204 0.74364 0.72611 1.00000
  Tm1 Tm 0.36558 0.43517 0.79944 1.00000
  Tm2 Tm 0.74214 0.65814 0.99898 1.00000
  Tm3 Tm 0.14185 0.05800 0.60018 1.00000
  Pu1 Pu 0.83345 0.96708 0.29919 1.00000
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