Dy2P7Ru12

Alexandria ALEX

Alex-ID: agm005663356 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula

Dy2P7Ru12

Alex-ID

agm005663356

Elements

Sites

Space group

P-6 (#174)

Crystal system

hexagonal

Volume

303.16

Å³

Cell a

3.9490

Cell b

9.4151

Cell c

9.4151

α angle

120.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy2P7Ru12

2.00 · 9.5%

7.00 · 33.3%

12.00 · 57.1%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.7594

eV/atom

Corrected total energy

-174.3343

Raw total energy

-174.3343

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

11.9399

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Dy2P7Ru12

Computed at

2023-06-21 08:32:24.770976

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: agm005663356).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005663356
data_agm005663356
_cell_length_a     3.94897
_cell_length_b     9.41512
_cell_length_c     9.41511
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  89.99999
_cell_volume       303.15620
_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
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.66667 0.33333 1.00000
  P1 P 1.00000 0.33333 0.66667 1.00000
  P2 P 1.00000 0.02349 0.78122 1.00000
  P3 P 0.00000 0.75773 0.97651 1.00000
  P4 P 1.00000 0.21878 0.24227 1.00000
  P5 P 0.50000 0.61639 0.55036 1.00000
  P6 P 0.50000 0.93397 0.38361 1.00000
  P7 P 0.50000 0.44964 0.06603 1.00000
  Ru1 Ru 0.50000 0.89023 0.61553 1.00000
  Ru2 Ru 0.50000 0.72530 0.10977 1.00000
  Ru3 Ru 0.50000 0.38447 0.27470 1.00000
  Ru4 Ru 0.50000 0.24677 0.78836 1.00000
  Ru5 Ru 0.50000 0.54159 0.75323 1.00000
  Ru6 Ru 0.50000 0.21164 0.45841 1.00000
  Ru7 Ru 0.00000 0.06133 0.55783 1.00000
  Ru8 Ru 0.00000 0.49650 0.93867 1.00000
  Ru9 Ru 1.00000 0.44217 0.50350 1.00000
  Ru10 Ru 1.00000 0.75839 0.73301 1.00000
  Ru11 Ru 1.00000 0.97462 0.24161 1.00000
  Ru12 Ru 0.00000 0.26699 0.02537 1.00000

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