Navigation

HEAS Data Platform · Materials Science Database

Np2P4Ir3Pt

Alexandria ALEX

Alex-ID: agm004518930 · Space group: P-4m2 (#115)

Basic Information

Formula
Np2P4Ir3Pt
Alex-ID
agm004518930
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
166.15
ų
Cell a
4.1600
Å
Cell b
4.1600
Å
Cell c
9.6009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2P4Ir3Pt
Np
2.00 · 20.0%
P
4.00 · 40.0%
Ir
3.00 · 30.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.6548
eV/atom
Corrected total energy
-86.7402
eV
Raw total energy
-86.7402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
22.4781
Total magnetisation
7.3163
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Np3(PIr)4 NpPIr3 NpPPt3 P2Ir

Computed at

2022-06-21 20:10:34.255685

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: agm004518930).

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 agm004518930
data_agm004518930
_cell_length_a     4.15996
_cell_length_b     4.15996
_cell_length_c     9.60089
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.14620
_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
  Np1 Np 0.50000 0.00000 0.24173 1.00000
  Np2 Np 0.00000 0.50000 0.75827 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  P3 P 0.50000 0.00000 0.64396 1.00000
  P4 P 0.00000 0.50000 0.35604 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.88679 1.00000
  Ir3 Ir 0.00000 0.50000 0.11321 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
Get direct link