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ErPu(NpAs2)2

Alexandria ALEX

Alex-ID: agm004840503 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
ErPu(NpAs2)2
Alex-ID
agm004840503
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
195.12
ų
Cell a
4.0839
Å
Cell b
7.1083
Å
Cell c
7.1193
Å
α angle
109.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPu(NpAs2)2
Er
1.00 · 12.5%
Pu
1.00 · 12.5%
Np
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.9431
eV/atom
Corrected total energy
-70.9195
eV
Raw total energy
-70.9195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
29.7289
Total magnetisation
-5.1842
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

PuNp3As4 PuNpAs2 ErAs

Computed at

2022-07-13 07:00:57.428905

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: agm004840503).

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 agm004840503
data_agm004840503
_cell_length_a     4.08391
_cell_length_b     7.10834
_cell_length_c     7.11933
_cell_angle_alpha  109.24927
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.11819
_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 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.25193 0.25121 1.00000
  As2 As 0.50000 0.74807 0.74879 1.00000
  As3 As 0.00000 0.25188 0.74913 1.00000
  As4 As 0.00000 0.74812 0.25087 1.00000
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