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PrHf4Nb15

Alexandria ALEX

Alex-ID: agm054470529 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PrHf4Nb15
Alex-ID
agm054470529
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
387.81
ų
Cell a
4.7835
Å
Cell b
4.7835
Å
Cell c
16.9487
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHf4Nb15
Pr
1.00 · 5.0%
Hf
4.00 · 20.0%
Nb
15.00 · 75.0%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
0.1387
eV/atom
Corrected total energy
-192.8693
eV
Raw total energy
-192.8693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.3827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_7_spg123

Decomposition

Pr HfNb17 Hf

Computed at

2024-10-15 11:53:57.856096

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: agm054470529).

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 agm054470529
data_agm054470529
_cell_length_a     4.78346
_cell_length_b     4.78346
_cell_length_c     16.94867
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       387.81053
_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
  Hf1 Hf 0.00000 0.00000 0.20728 1.00000
  Hf2 Hf 0.00000 0.00000 0.40148 1.00000
  Hf3 Hf 0.00000 0.00000 0.59852 1.00000
  Hf4 Hf 0.00000 0.00000 0.79272 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.20006 1.00000
  Nb3 Nb 0.50000 0.50000 0.40089 1.00000
  Nb4 Nb 0.50000 0.50000 0.59911 1.00000
  Nb5 Nb 0.50000 0.50000 0.79994 1.00000
  Nb6 Nb 0.50000 0.00000 0.10686 1.00000
  Nb7 Nb 0.50000 0.00000 0.30315 1.00000
  Nb8 Nb 0.50000 0.00000 0.50000 1.00000
  Nb9 Nb 0.50000 0.00000 0.69685 1.00000
  Nb10 Nb 0.50000 0.00000 0.89314 1.00000
  Nb11 Nb 0.00000 0.50000 0.10686 1.00000
  Nb12 Nb 0.00000 0.50000 0.30315 1.00000
  Nb13 Nb 0.00000 0.50000 0.50000 1.00000
  Nb14 Nb 0.00000 0.50000 0.69685 1.00000
  Nb15 Nb 0.00000 0.50000 0.89314 1.00000
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