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Ac2NpSn3Ir4

Alexandria ALEX

Alex-ID: agm004527464 · Space group: P-4m2 (#115)

Basic Information

Formula
Ac2NpSn3Ir4
Alex-ID
agm004527464
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
235.18
ų
Cell a
4.5567
Å
Cell b
4.5567
Å
Cell c
11.3266
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NpSn3Ir4
Ac
2.00 · 20.0%
Np
1.00 · 10.0%
Sn
3.00 · 30.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.5410
eV/atom
Corrected total energy
-74.0199
eV
Raw total energy
-74.0199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5827
Total magnetisation
3.4654
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

AcSn2Ir AcSnIr NpIr2

Computed at

2022-06-21 22:09:23.672984

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: agm004527464).

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 agm004527464
data_agm004527464
_cell_length_a     4.55668
_cell_length_b     4.55668
_cell_length_c     11.32660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.17737
_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
  Ac1 Ac 0.50000 0.00000 0.23597 1.00000
  Ac2 Ac 0.00000 0.50000 0.76403 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.87443 1.00000
  Sn3 Sn 0.00000 0.50000 0.12557 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.63809 1.00000
  Ir4 Ir 0.00000 0.50000 0.36191 1.00000
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