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Pr2(NbH3)3

Alexandria ALEX

Alex-ID: agm006199713 · Space group: P1 (#1)

Basic Information

Formula
Pr2(NbH3)3
Alex-ID
agm006199713
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
155.56
ų
Cell a
4.9025
Å
Cell b
5.0728
Å
Cell c
7.2264
Å
α angle
87.45
°
β angle
89.86
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(NbH3)3
Pr
2.00 · 14.3%
Nb
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1752
eV/atom
Formation energy
-0.3211
eV/atom
Corrected total energy
-73.4300
eV
Raw total energy
-73.4300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0587
eV
DOS at Fermi level
5.4036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_963_spg1

Decomposition

NbH PrH3

Computed at

2024-02-02 04:30:21

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: agm006199713).

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 agm006199713
data_agm006199713
_cell_length_a     4.90254
_cell_length_b     5.07275
_cell_length_c     7.22638
_cell_angle_alpha  87.44798
_cell_angle_beta   89.85647
_cell_angle_gamma  119.91243
_cell_volume       155.55752
_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 0.39213 0.68806 0.66843 1.00000
  Pr2 Pr 0.69659 0.33598 0.36486 1.00000
  Nb1 Nb 0.36794 0.68659 0.15332 1.00000
  Nb2 Nb 0.00904 0.00811 0.01505 1.00000
  Nb3 Nb 0.71580 0.34405 0.87860 1.00000
  H1 H 0.23695 0.82435 0.36398 1.00000
  H2 H 0.96123 0.33331 0.10876 1.00000
  H3 H 0.42851 0.09927 0.09952 1.00000
  H4 H 0.86634 0.59592 0.65376 1.00000
  H5 H 0.60936 0.65365 0.94348 1.00000
  H6 H 0.27076 0.41702 0.37180 1.00000
  H7 H 0.90700 0.13264 0.76427 1.00000
  H8 H 0.12122 0.70653 0.93047 1.00000
  H9 H 0.41713 0.17450 0.68369 1.00000
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