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Er2NpAs3

Alexandria ALEX

Alex-ID: agm034976795 · Space group: Immm (#71)

Basic Information

Formula
Er2NpAs3
Alex-ID
agm034976795
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
144.76
ų
Cell a
7.0822
Å
Cell b
7.0822
Å
Cell c
7.0822
Å
α angle
146.48
°
β angle
131.86
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2NpAs3
Er
2.00 · 33.3%
Np
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-1.2320
eV/atom
Corrected total energy
-43.4071
eV
Raw total energy
-43.4071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.7482
Total magnetisation
3.7871
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

NpAs ErAs

Computed at

2025-04-15 04:03:04

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: agm034976795).

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 agm034976795
data_agm034976795
_cell_length_a     7.08218
_cell_length_b     7.08218
_cell_length_c     7.08218
_cell_angle_alpha  146.48334
_cell_angle_beta   131.86117
_cell_angle_gamma  59.93029
_cell_volume       144.75559
_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 0.33330 0.33330 0.00000 1.00000
  Er2 Er 0.66670 0.66670 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  As1 As 0.83406 0.33406 0.50000 1.00000
  As2 As 0.16594 0.66594 0.50000 1.00000
  As3 As 0.50000 0.00000 0.50000 1.00000
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