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Er5Tm2Pu

Alexandria ALEX

Alex-ID: agm005938017 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Er5Tm2Pu
Alex-ID
agm005938017
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
483.30
ų
Cell a
6.2589
Å
Cell b
6.7121
Å
Cell c
13.5417
Å
α angle
67.62
°
β angle
68.82
°
γ angle
90.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Tm2Pu
Er
10.00 · 62.5%
Tm
4.00 · 25.0%
Pu
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1804
eV/atom
Formation energy
0.1728
eV/atom
Corrected total energy
-89.4129
eV
Raw total energy
-89.4129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
33.5337
Total magnetisation
13.5669
μB

Additional Information

Prototype ID

AB2C5_1129_spg2

Decomposition

Er2Tm Er5Tm Pu

Computed at

2023-08-25 01:56:58

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: agm005938017).

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 agm005938017
data_agm005938017
_cell_length_a     6.25893
_cell_length_b     6.71207
_cell_length_c     13.54167
_cell_angle_alpha  67.61538
_cell_angle_beta   68.82295
_cell_angle_gamma  90.55393
_cell_volume       483.29577
_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 0.50738 0.45809 0.75231 1.00000
  Er2 Er 0.49262 0.54191 0.24769 1.00000
  Er3 Er 0.51678 0.96065 0.74426 1.00000
  Er4 Er 0.76484 0.96875 0.48007 1.00000
  Er5 Er 0.98610 0.82946 0.24289 1.00000
  Er6 Er 0.99786 0.25060 0.00269 1.00000
  Er7 Er 0.00214 0.74940 0.99731 1.00000
  Er8 Er 0.23516 0.03125 0.51993 1.00000
  Er9 Er 0.01390 0.17054 0.75711 1.00000
  Er10 Er 0.48322 0.03935 0.25574 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Tm4 Tm 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.01379 0.34968 0.23847 1.00000
  Pu2 Pu 0.98621 0.65032 0.76153 1.00000
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