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Th2Cr6P7Ru6

Alexandria ALEX

Alex-ID: agm009730993 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Th2Cr6P7Ru6
Alex-ID
agm009730993
Elements
4
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
305.69
ų
Cell a
9.6473
Å
Cell b
9.6473
Å
Cell c
3.7926
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Cr6P7Ru6
Th
2.00 · 9.5%
Cr
6.00 · 28.6%
P
7.00 · 33.3%
Ru
6.00 · 28.6%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.6746
eV/atom
Corrected total energy
-180.2762
eV
Raw total energy
-180.2762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
9.3342
Total magnetisation
13.0832
μB

Additional Information

Prototype ID

A2B6C6D7_0_spg174

Decomposition

Cr5P4 Cr3P Th(PRu)2 Th5P12Ru19

Computed at

2024-12-06 02:54:31

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: agm009730993).

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 agm009730993
data_agm009730993
_cell_length_a     9.64734
_cell_length_b     9.64734
_cell_length_c     3.79260
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       305.69076
_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
  Th1 Th 0.66667 0.33333 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.11167 0.54544 0.00000 1.00000
  Cr2 Cr 0.45456 0.56623 0.00000 1.00000
  Cr3 Cr 0.43377 0.88833 0.00000 1.00000
  Cr4 Cr 0.95121 0.71701 0.00000 1.00000
  Cr5 Cr 0.28299 0.23421 0.00000 1.00000
  Cr6 Cr 0.76579 0.04879 0.00000 1.00000
  P1 P 0.33333 0.66667 0.50000 1.00000
  P2 P 0.22061 0.95809 0.00000 1.00000
  P3 P 0.04191 0.26252 0.00000 1.00000
  P4 P 0.73748 0.77939 0.00000 1.00000
  P5 P 0.92892 0.54936 0.50000 1.00000
  P6 P 0.45064 0.37955 0.50000 1.00000
  P7 P 0.62045 0.07108 0.50000 1.00000
  Ru1 Ru 0.89504 0.28630 0.50000 1.00000
  Ru2 Ru 0.71370 0.60874 0.50000 1.00000
  Ru3 Ru 0.39126 0.10496 0.50000 1.00000
  Ru4 Ru 0.17845 0.78522 0.50000 1.00000
  Ru5 Ru 0.21478 0.39323 0.50000 1.00000
  Ru6 Ru 0.60677 0.82155 0.50000 1.00000
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