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Pr3(NpTi)2

Alexandria ALEX

Alex-ID: agm009244196 · Space group: P-1 (#2)

Basic Information

Formula
Pr3(NpTi)2
Alex-ID
agm009244196
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
178.99
ų
Cell a
4.5967
Å
Cell b
7.0995
Å
Cell c
5.9249
Å
α angle
90.78
°
β angle
112.19
°
γ angle
88.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(NpTi)2
Pr
3.00 · 42.9%
Np
2.00 · 28.6%
Ti
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3731
eV/atom
Formation energy
0.3731
eV/atom
Corrected total energy
-53.4112
eV
Raw total energy
-53.4112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
14.7975
Total magnetisation
3.2733
μB

Additional Information

Prototype ID

A2B2C3_195_spg12

Decomposition

Pr Np Ti

Computed at

2024-03-19 00:11:34

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: agm009244196).

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 agm009244196
data_agm009244196
_cell_length_a     4.59666
_cell_length_b     7.09945
_cell_length_c     5.92489
_cell_angle_alpha  90.77979
_cell_angle_beta   112.19071
_cell_angle_gamma  88.84902
_cell_volume       178.99029
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.29941 0.81970 0.59125 1.00000
  Pr3 Pr 0.70059 0.18030 0.40875 1.00000
  Np1 Np 0.07917 0.48657 0.21296 1.00000
  Np2 Np 0.92083 0.51343 0.78704 1.00000
  Ti1 Ti 0.39638 0.34428 0.81782 1.00000
  Ti2 Ti 0.60362 0.65572 0.18218 1.00000
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