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Pr2Np2Ti3

Alexandria ALEX

Alex-ID: agm010053552 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Np2Ti3
Alex-ID
agm010053552
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.39
ų
Cell a
3.4240
Å
Cell b
5.4814
Å
Cell c
10.4172
Å
α angle
59.11
°
β angle
80.55
°
γ angle
71.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Np2Ti3
Pr
2.00 · 28.6%
Np
2.00 · 28.6%
Ti
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2373
eV/atom
Formation energy
0.2373
eV/atom
Corrected total energy
-57.4727
eV
Raw total energy
-57.4727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
12.4170
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

A2B2C3_194_spg12

Decomposition

Pr Np Ti

Computed at

2024-04-20 10:54:00.734251

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: agm010053552).

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 agm010053552
data_agm010053552
_cell_length_a     3.42396
_cell_length_b     5.48137
_cell_length_c     10.41722
_cell_angle_alpha  59.11124
_cell_angle_beta   80.54590
_cell_angle_gamma  71.81071
_cell_volume       159.39434
_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 0.87060 0.85197 0.40682 1.00000
  Pr2 Pr 0.12940 0.14803 0.59318 1.00000
  Np1 Np 0.71414 0.65827 0.91346 1.00000
  Np2 Np 0.28586 0.34173 0.08654 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.40906 0.41173 0.77080 1.00000
  Ti3 Ti 0.59094 0.58827 0.22920 1.00000
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