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ErNp4P5

Alexandria ALEX

Alex-ID: agm006106830 · Space group: Immm (#71)

Basic Information

Formula
ErNp4P5
Alex-ID
agm006106830
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
219.72
ų
Cell a
3.9610
Å
Cell b
5.5996
Å
Cell c
10.4828
Å
α angle
105.49
°
β angle
100.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErNp4P5
Er
1.00 · 10.0%
Np
4.00 · 40.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.0172
eV/atom
Corrected total energy
-93.5471
eV
Raw total energy
-93.5471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
29.9154
Total magnetisation
14.9445
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

ErNp3P4 NpP

Computed at

2023-10-17 21:23:10

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: agm006106830).

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 agm006106830
data_agm006106830
_cell_length_a     3.96104
_cell_length_b     5.59960
_cell_length_c     10.48279
_cell_angle_alpha  105.49090
_cell_angle_beta   100.89039
_cell_angle_gamma  90.00000
_cell_volume       219.71590
_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 0.00000 0.00000 1.00000
  Np1 Np 0.40097 0.40097 0.80194 1.00000
  Np2 Np 0.79971 0.79971 0.59942 1.00000
  Np3 Np 0.20029 0.20029 0.40058 1.00000
  Np4 Np 0.59903 0.59903 0.19806 1.00000
  P1 P 0.60129 0.10129 0.20259 1.00000
  P2 P 0.80088 0.30088 0.60176 1.00000
  P3 P 0.19912 0.69912 0.39824 1.00000
  P4 P 0.00000 0.50000 0.00000 1.00000
  P5 P 0.39871 0.89871 0.79741 1.00000
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