Navigation

HEAS Data Platform · Materials Science Database

Zr2(NpSn)3

Alexandria ALEX

Alex-ID: agm009079462 · Space group: Immm (#71)

Basic Information

Formula
Zr2(NpSn)3
Alex-ID
agm009079462
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
195.10
ų
Cell a
10.0139
Å
Cell b
10.0139
Å
Cell c
10.0139
Å
α angle
153.97
°
β angle
153.68
°
γ angle
37.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2(NpSn)3
Zr
2.00 · 25.0%
Np
3.00 · 37.5%
Sn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2813
eV/atom
Formation energy
-0.0367
eV/atom
Corrected total energy
-68.2202
eV
Raw total energy
-68.2202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
21.1278
Total magnetisation
13.0746
μB

Additional Information

Prototype ID

A2B3C3_213_spg12

Decomposition

Zr5Sn4 Np2Sn Np

Computed at

2024-03-09 03:22:53.253239

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: agm009079462).

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 agm009079462
data_agm009079462
_cell_length_a     10.01395
_cell_length_b     10.01395
_cell_length_c     10.01395
_cell_angle_alpha  153.96905
_cell_angle_beta   153.68148
_cell_angle_gamma  37.35416
_cell_volume       195.10169
_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
  Zr1 Zr 0.74755 0.24755 0.50000 1.00000
  Zr2 Zr 0.25245 0.75245 0.50000 1.00000
  Np1 Np 0.61732 0.61732 0.00000 1.00000
  Np2 Np 0.38268 0.38268 0.00000 1.00000
  Np3 Np 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.13890 0.13890 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Sn3 Sn 0.86110 0.86110 0.00000 1.00000
Get direct link