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SrCa2NpN4

Alexandria ALEX

Alex-ID: agm004846969 · Space group: Imma (#74)

Basic Information

Formula
SrCa2NpN4
Alex-ID
agm004846969
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
252.49
ų
Cell a
7.1121
Å
Cell b
7.1121
Å
Cell c
6.9856
Å
α angle
119.40
°
β angle
119.40
°
γ angle
90.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa2NpN4
Sr
2.00 · 12.5%
Ca
4.00 · 25.0%
Np
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-1.2163
eV/atom
Corrected total energy
-120.3499
eV
Raw total energy
-120.3499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
7.9302
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Sr4NpN5 Sr3CaNp2N6 Ca3NpN4

Computed at

2023-01-27 22:49:51.094966

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: agm004846969).

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 agm004846969
data_agm004846969
_cell_length_a     7.11208
_cell_length_b     7.11208
_cell_length_c     6.98563
_cell_angle_alpha  119.40243
_cell_angle_beta   119.40245
_cell_angle_gamma  90.84864
_cell_volume       252.48606
_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
  Sr1 Sr 0.00000 0.50000 0.00001 1.00000
  Sr2 Sr 1.00000 0.50000 0.49999 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Ca4 Ca 0.50000 0.50000 1.00000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.99999 0.00000 1.00000 1.00000
  N1 N 0.20707 0.80903 0.00805 1.00000
  N2 N 0.69096 0.29293 0.49195 1.00000
  N3 N 0.30903 0.70706 0.50805 1.00000
  N4 N 0.79294 0.19097 0.99195 1.00000
  N5 N 0.74671 0.75411 0.98002 1.00000
  N6 N 0.74589 0.75329 0.51998 1.00000
  N7 N 0.25411 0.24672 0.48002 1.00000
  N8 N 0.25328 0.24589 0.01998 1.00000
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