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Np3(TiIn4)2

Alexandria ALEX

Alex-ID: agm010246282 · Space group: P-1 (#2)

Basic Information

Formula
Np3(TiIn4)2
Alex-ID
agm010246282
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
304.44
ų
Cell a
5.8026
Å
Cell b
6.2401
Å
Cell c
8.6759
Å
α angle
94.17
°
β angle
102.47
°
γ angle
83.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(TiIn4)2
Np
3.00 · 23.1%
Ti
2.00 · 15.4%
In
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2175
eV/atom
Formation energy
0.1582
eV/atom
Corrected total energy
-74.7132
eV
Raw total energy
-74.7132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
22.8451
Total magnetisation
12.4566
μB

Additional Information

Prototype ID

A2B3C8_318_spg2

Decomposition

Ti2In5 Np In

Computed at

2024-03-19 01:43:30

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: agm010246282).

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 agm010246282
data_agm010246282
_cell_length_a     5.80260
_cell_length_b     6.24011
_cell_length_c     8.67589
_cell_angle_alpha  94.17238
_cell_angle_beta   102.46945
_cell_angle_gamma  83.60326
_cell_volume       304.43984
_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 0.00000 0.50000 0.50000 1.00000
  Np2 Np 0.80247 0.90279 0.97732 1.00000
  Np3 Np 0.19753 0.09721 0.02268 1.00000
  Ti1 Ti 0.52710 0.30097 0.41908 1.00000
  Ti2 Ti 0.47290 0.69903 0.58092 1.00000
  In1 In 0.70430 0.37052 0.13374 1.00000
  In2 In 0.29570 0.62948 0.86626 1.00000
  In3 In 0.61560 0.83772 0.29202 1.00000
  In4 In 0.38440 0.16228 0.70798 1.00000
  In5 In 0.11027 0.01496 0.36184 1.00000
  In6 In 0.19469 0.57624 0.19711 1.00000
  In7 In 0.80531 0.42376 0.80289 1.00000
  In8 In 0.88973 0.98504 0.63816 1.00000
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