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Er2PuP3

Alexandria ALEX

Alex-ID: agm019907897 · Space group: C2/m (#12)

Basic Information

Formula
Er2PuP3
Alex-ID
agm019907897
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.64
ų
Cell a
6.8891
Å
Cell b
6.8891
Å
Cell c
6.8575
Å
α angle
80.37
°
β angle
99.63
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2PuP3
Er
4.00 · 33.3%
Pu
2.00 · 16.7%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-1.4553
eV/atom
Corrected total energy
-96.8381
eV
Raw total energy
-96.8381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
18.5841
Total magnetisation
9.7104
μB

Additional Information

Prototype ID

AB2C3_417_spg8

Decomposition

ErPu2P3 ErP

Computed at

2025-04-15 07:57:50

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: agm019907897).

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 agm019907897
data_agm019907897
_cell_length_a     6.88910
_cell_length_b     6.88910
_cell_length_c     6.85750
_cell_angle_alpha  80.36857
_cell_angle_beta   99.63143
_cell_angle_gamma  60.01177
_cell_volume       265.64221
_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 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.83404 0.83404 0.50000 1.00000
  Er4 Er 0.16596 0.16596 0.50000 1.00000
  Pu1 Pu 0.66668 0.66668 0.00000 1.00000
  Pu2 Pu 0.33332 0.33332 0.00000 1.00000
  P1 P 0.74757 0.25243 0.24886 1.00000
  P2 P 0.25243 0.74757 0.75114 1.00000
  P3 P 0.08255 0.58196 0.24755 1.00000
  P4 P 0.41804 0.91745 0.24755 1.00000
  P5 P 0.58196 0.08255 0.75245 1.00000
  P6 P 0.91745 0.41804 0.75245 1.00000
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