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ErPuIn

Alexandria ALEX

Alex-ID: agm005687871 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ErPuIn
Alex-ID
agm005687871
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
161.43
ų
Cell a
5.3959
Å
Cell b
5.3959
Å
Cell c
6.4024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPuIn
Er
2.00 · 33.3%
Pu
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.2146
eV/atom
Corrected total energy
-44.6163
eV
Raw total energy
-44.6163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
12.3780
Total magnetisation
12.1502
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Pu ErIn

Computed at

2023-06-17 16:35:57.705818

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: agm005687871).

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 agm005687871
data_agm005687871
_cell_length_a     5.39591
_cell_length_b     5.39591
_cell_length_c     6.40236
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00506
_cell_volume       161.42756
_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 0.33322 0.16678 0.75000 1.00000
  Er2 Er 0.66678 0.83322 0.25000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  In1 In 0.66657 0.83343 0.75000 1.00000
  In2 In 0.33343 0.16657 0.25000 1.00000
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