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Er6TmPu

Alexandria ALEX

Alex-ID: agm005809112 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Er6TmPu
Alex-ID
agm005809112
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
242.10
ų
Cell a
5.5909
Å
Cell b
7.0757
Å
Cell c
7.0688
Å
α angle
120.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6TmPu
Er
6.00 · 75.0%
Tm
1.00 · 12.5%
Pu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
0.0524
eV/atom
Corrected total energy
-45.7616
eV
Raw total energy
-45.7616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
19.6333
Total magnetisation
6.7841
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Er15Tm Er5Tm Pu

Computed at

2023-07-24 19:32:55.888806

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: agm005809112).

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 agm005809112
data_agm005809112
_cell_length_a     5.59092
_cell_length_b     7.07569
_cell_length_c     7.06881
_cell_angle_alpha  120.03222
_cell_angle_beta   89.99992
_cell_angle_gamma  90.00000
_cell_volume       242.09595
_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 0.00000 0.83112 0.16942 1.00000
  Er2 Er 0.00000 0.33830 0.16942 1.00000
  Er3 Er 1.00000 0.33325 0.66651 1.00000
  Er4 Er 0.50000 0.66782 0.83346 1.00000
  Er5 Er 0.50000 0.16565 0.83346 1.00000
  Er6 Er 0.50000 0.16552 0.33104 1.00000
  Tm1 Tm 0.00000 0.83149 0.66299 1.00000
  Pu1 Pu 0.50000 0.66685 0.33370 1.00000
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