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Np4Ti4Pd3

Alexandria ALEX

Alex-ID: agm009988239 · Space group: Immm (#71)

Basic Information

Formula
Np4Ti4Pd3
Alex-ID
agm009988239
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
200.08
ų
Cell a
20.1573
Å
Cell b
20.1573
Å
Cell c
3.3021
Å
α angle
94.69
°
β angle
94.69
°
γ angle
8.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Ti4Pd3
Np
4.00 · 36.4%
Ti
4.00 · 36.4%
Pd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2465
eV/atom
Formation energy
-0.0721
eV/atom
Corrected total energy
-99.7147
eV
Raw total energy
-99.7147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
21.7702
Total magnetisation
6.9111
μB

Additional Information

Prototype ID

A3B4C4_110_spg12

Decomposition

Ti3Pd5 Ti2Pd Np

Computed at

2024-03-08 20:46:48.767426

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: agm009988239).

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 agm009988239
data_agm009988239
_cell_length_a     20.15733
_cell_length_b     20.15733
_cell_length_c     3.30207
_cell_angle_alpha  94.69329
_cell_angle_beta   94.69329
_cell_angle_gamma  8.60531
_cell_volume       200.07595
_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 0.09209 0.09209 0.59268 1.00000
  Np2 Np 0.26574 0.26574 0.76566 1.00000
  Np3 Np 0.73426 0.73426 0.23434 1.00000
  Np4 Np 0.90791 0.90791 0.40732 1.00000
  Ti1 Ti 0.53998 0.53998 0.04010 1.00000
  Ti2 Ti 0.46002 0.46002 0.95990 1.00000
  Ti3 Ti 0.81512 0.81512 0.31453 1.00000
  Ti4 Ti 0.18488 0.18488 0.68547 1.00000
  Pd1 Pd 0.64678 0.64678 0.14765 1.00000
  Pd2 Pd 0.35322 0.35322 0.85235 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
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