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Hf2P7Ru12

Alexandria ALEX

Alex-ID: agm005663151 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Hf2P7Ru12
Alex-ID
agm005663151
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
294.84
ų
Cell a
3.8863
Å
Cell b
9.3597
Å
Cell c
9.3597
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2P7Ru12
Hf
2.00 · 9.5%
P
7.00 · 33.3%
Ru
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6993
eV/atom
Corrected total energy
-183.7723
eV
Raw total energy
-183.7723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Hf2P7Ru12

Computed at

2023-06-21 08:40:07.448481

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: agm005663151).

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 agm005663151
data_agm005663151
_cell_length_a     3.88626
_cell_length_b     9.35968
_cell_length_c     9.35968
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.83852
_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
  Hf1 Hf 0.50000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.66667 0.33333 1.00000
  P1 P 0.00000 0.33333 0.66667 1.00000
  P2 P 0.00000 0.02789 0.78426 1.00000
  P3 P 0.00000 0.75637 0.97211 1.00000
  P4 P 0.00000 0.21574 0.24363 1.00000
  P5 P 0.50000 0.61650 0.54494 1.00000
  P6 P 0.50000 0.92844 0.38350 1.00000
  P7 P 0.50000 0.45506 0.07156 1.00000
  Ru1 Ru 0.50000 0.88426 0.60839 1.00000
  Ru2 Ru 0.50000 0.72414 0.11574 1.00000
  Ru3 Ru 0.50000 0.39161 0.27586 1.00000
  Ru4 Ru 0.50000 0.24364 0.79314 1.00000
  Ru5 Ru 0.50000 0.54950 0.75636 1.00000
  Ru6 Ru 0.50000 0.20686 0.45050 1.00000
  Ru7 Ru 0.00000 0.05857 0.55497 1.00000
  Ru8 Ru 0.00000 0.49640 0.94143 1.00000
  Ru9 Ru 0.00000 0.44503 0.50360 1.00000
  Ru10 Ru 0.00000 0.76735 0.73863 1.00000
  Ru11 Ru 0.00000 0.97128 0.23265 1.00000
  Ru12 Ru 0.00000 0.26137 0.02872 1.00000
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