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PrNd7Ti2

Alexandria ALEX

Alex-ID: agm013112367 · Space group: C2/m (#12)

Basic Information

Formula
PrNd7Ti2
Alex-ID
agm013112367
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.97
ų
Cell a
8.6141
Å
Cell b
8.6141
Å
Cell c
11.2746
Å
α angle
71.79
°
β angle
71.79
°
γ angle
23.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd7Ti2
Pr
1.00 · 10.0%
Nd
7.00 · 70.0%
Ti
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2148
eV/atom
Formation energy
0.2147
eV/atom
Corrected total energy
-51.8329
eV
Raw total energy
-51.8329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
13.4123
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

AB2C7_330_spg12

Decomposition

PrNd2 Nd Ti

Computed at

2024-07-14 00:58:36.543721

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: agm013112367).

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 agm013112367
data_agm013112367
_cell_length_a     8.61410
_cell_length_b     8.61410
_cell_length_c     11.27461
_cell_angle_alpha  71.78982
_cell_angle_beta   71.78982
_cell_angle_gamma  23.09070
_cell_volume       310.96988
_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
  Nd1 Nd 0.71250 0.71250 0.37411 1.00000
  Nd2 Nd 0.28750 0.28750 0.62589 1.00000
  Nd3 Nd 0.88581 0.88581 0.81361 1.00000
  Nd4 Nd 0.11419 0.11419 0.18639 1.00000
  Nd5 Nd 0.59553 0.59553 0.71317 1.00000
  Nd6 Nd 0.40447 0.40447 0.28683 1.00000
  Nd7 Nd 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.29909 0.29909 0.06448 1.00000
  Ti2 Ti 0.70091 0.70091 0.93552 1.00000
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