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Pr2Np3Ti2

Alexandria ALEX

Alex-ID: agm010051548 · Space group: Immm (#71)

Basic Information

Formula
Pr2Np3Ti2
Alex-ID
agm010051548
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
163.16
ų
Cell a
11.5871
Å
Cell b
11.5871
Å
Cell c
11.5871
Å
α angle
165.20
°
β angle
155.75
°
γ angle
28.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Np3Ti2
Pr
2.00 · 28.6%
Np
3.00 · 42.9%
Ti
2.00 · 28.6%

Energy & Stability

Energy above hull
0.4787
eV/atom
Formation energy
0.4787
eV/atom
Corrected total energy
-60.8288
eV
Raw total energy
-60.8288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
18.5539
Total magnetisation
6.0283
μB

Additional Information

Prototype ID

A2B2C3_173_spg139

Decomposition

Pr Np Ti

Computed at

2024-04-20 13:54:51.969841

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: agm010051548).

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 agm010051548
data_agm010051548
_cell_length_a     11.58706
_cell_length_b     11.58706
_cell_length_c     11.58706
_cell_angle_alpha  165.20110
_cell_angle_beta   155.74752
_cell_angle_gamma  28.52935
_cell_volume       163.15663
_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
  Pr1 Pr 0.70063 0.70063 0.00000 1.00000
  Pr2 Pr 0.29937 0.29937 0.00000 1.00000
  Np1 Np 0.88804 0.38804 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  Np3 Np 0.11196 0.61196 0.50000 1.00000
  Ti1 Ti 0.56118 0.06118 0.50000 1.00000
  Ti2 Ti 0.43882 0.93882 0.50000 1.00000
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