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Er2Tm8Pu

Alexandria ALEX

Alex-ID: agm005993966 · Space group: Immm (#71)

Basic Information

Formula
Er2Tm8Pu
Alex-ID
agm005993966
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
333.81
ų
Cell a
5.4057
Å
Cell b
7.7485
Å
Cell c
9.2643
Å
α angle
114.72
°
β angle
106.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Tm8Pu
Tm
8.00 · 72.7%
Pu
1.00 · 9.1%
Er
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
0.1246
eV/atom
Corrected total energy
-57.8592
eV
Raw total energy
-57.8592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
19.5426
Total magnetisation
7.0407
μB

Additional Information

Prototype ID

AB2C8_1522_spg12

Decomposition

ErTm5 ErTm2 Pu

Computed at

2023-10-13 11:22:24.927231

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: agm005993966).

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 agm005993966
data_agm005993966
_cell_length_a     5.40569
_cell_length_b     7.74854
_cell_length_c     9.26426
_cell_angle_alpha  114.71983
_cell_angle_beta   106.96272
_cell_angle_gamma  90.00000
_cell_volume       333.80998
_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
  Tm1 Tm 0.63555 0.84919 0.27111 1.00000
  Tm2 Tm 0.36446 0.57810 0.72892 1.00000
  Tm3 Tm 0.16756 0.16756 0.33512 1.00000
  Tm4 Tm 0.99999 0.28311 0.99999 1.00000
  Tm5 Tm 0.83244 0.83244 0.66488 1.00000
  Tm6 Tm 0.63554 0.42190 0.27108 1.00000
  Tm7 Tm 0.36445 0.15081 0.72889 1.00000
  Tm8 Tm 0.00001 0.71689 0.00001 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.19824 0.69823 0.39649 1.00000
  Er2 Er 0.80176 0.30177 0.60351 1.00000
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