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Sr2Np(ZnP2)2

Alexandria ALEX

Alex-ID: agm004564441 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Np(ZnP2)2
Alex-ID
agm004564441
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.32
ų
Cell a
4.0324
Å
Cell b
7.2122
Å
Cell c
7.6779
Å
α angle
109.37
°
β angle
105.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Np(ZnP2)2
Sr
2.00 · 22.2%
Np
1.00 · 11.1%
Zn
2.00 · 22.2%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.7800
eV/atom
Corrected total energy
-47.5355
eV
Raw total energy
-47.5355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
9.7438
Total magnetisation
2.9990
μB

Additional Information

Prototype ID

AB2C2D4_211_spg12

Decomposition

Np3P4 Sr(ZnP)2 Sr2ZnP2

Computed at

2022-06-19 19:37:33.488166

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: agm004564441).

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 agm004564441
data_agm004564441
_cell_length_a     4.03239
_cell_length_b     7.21219
_cell_length_c     7.67793
_cell_angle_alpha  109.37314
_cell_angle_beta   105.22415
_cell_angle_gamma  90.00000
_cell_volume       202.32388
_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 0.13269 0.56852 0.26538 1.00000
  Sr2 Sr 0.86731 0.43148 0.73462 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.67556 0.99318 0.35112 1.00000
  Zn2 Zn 0.32444 0.00682 0.64888 1.00000
  P1 P 0.20490 0.19700 0.40981 1.00000
  P2 P 0.79510 0.80300 0.59019 1.00000
  P3 P 0.51589 0.75122 0.03179 1.00000
  P4 P 0.48411 0.24878 0.96821 1.00000
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