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Pr4Np4Ti3

Alexandria ALEX

Alex-ID: agm009154677 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Np4Ti3
Alex-ID
agm009154677
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.44
ų
Cell a
3.4636
Å
Cell b
6.8352
Å
Cell c
12.3644
Å
α angle
96.77
°
β angle
97.97
°
γ angle
75.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Np4Ti3
Pr
4.00 · 36.4%
Np
4.00 · 36.4%
Ti
3.00 · 27.3%

Energy & Stability

Energy above hull
0.4035
eV/atom
Formation energy
0.4035
eV/atom
Corrected total energy
-90.1453
eV
Raw total energy
-90.1453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
26.0697
Total magnetisation
10.1229
μB

Additional Information

Prototype ID

A3B4C4_203_spg2

Decomposition

Pr Np Ti

Computed at

2024-03-08 16:59:09.996286

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: agm009154677).

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 agm009154677
data_agm009154677
_cell_length_a     3.46355
_cell_length_b     6.83521
_cell_length_c     12.36441
_cell_angle_alpha  96.77185
_cell_angle_beta   97.97309
_cell_angle_gamma  75.37251
_cell_volume       279.43961
_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 0.72910 0.64484 0.10223 1.00000
  Pr2 Pr 0.27090 0.35516 0.89777 1.00000
  Pr3 Pr 0.09131 0.46084 0.63521 1.00000
  Pr4 Pr 0.90869 0.53916 0.36479 1.00000
  Np1 Np 0.48954 0.19674 0.17892 1.00000
  Np2 Np 0.68235 0.10210 0.46614 1.00000
  Np3 Np 0.31765 0.89790 0.53386 1.00000
  Np4 Np 0.51046 0.80326 0.82108 1.00000
  Ti1 Ti 0.17858 0.93218 0.29186 1.00000
  Ti2 Ti 0.82142 0.06782 0.70814 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
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