Rb7Hf2(P2Se7)3

Alexandria ALEX

Alex-ID: agm009697289 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb7Hf2(P2Se7)3

Alex-ID

agm009697289

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

2,370.19

Å³

Cell a

11.6834

Cell b

12.6648

Cell c

16.5854

α angle

85.15

β angle

75.79

γ angle

87.89

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb7Hf2(P2Se7)3

14.00 · 19.4%

4.00 · 5.6%

12.00 · 16.7%

42.00 · 58.3%

Energy & Stability

Energy above hull

0.0146

eV/atom

Formation energy

-0.7171

eV/atom

Corrected total energy

-316.5178

Raw total energy

-316.5178

Electronic Structure

Indirect band gap

1.2478

Direct band gap

1.2499

DOS at Fermi level

-0.0164

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B6C7D21_0_spg2

Decomposition

Rb3PSe4 Rb3P4Se9 RbHfPSe5 Rb4P2Se9

Computed at

2025-02-15 14:41:02.555723

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: agm009697289).

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 agm009697289
data_agm009697289
_cell_length_a     11.68340
_cell_length_b     12.66483
_cell_length_c     16.58542
_cell_angle_alpha  85.15407
_cell_angle_beta   75.78974
_cell_angle_gamma  87.88774
_cell_volume       2370.18885
_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
  Rb1 Rb 0.56096 0.01434 0.18036 1.00000
  Rb2 Rb 0.41138 0.80958 0.59865 1.00000
  Rb3 Rb 0.08074 0.16434 0.87823 1.00000
  Rb4 Rb 0.62556 0.28074 0.97619 1.00000
  Rb5 Rb 0.92189 0.99125 0.64349 1.00000
  Rb6 Rb 0.27551 0.50274 0.76015 1.00000
  Rb7 Rb 0.58862 0.19042 0.40135 1.00000
  Rb8 Rb 0.72449 0.49726 0.23985 1.00000
  Rb9 Rb 0.69212 0.32352 0.65461 1.00000
  Rb10 Rb 0.37444 0.71926 0.02381 1.00000
  Rb11 Rb 0.91926 0.83566 0.12177 1.00000
  Rb12 Rb 0.07811 0.00875 0.35651 1.00000
  Rb13 Rb 0.43904 0.98566 0.81964 1.00000
  Rb14 Rb 0.30788 0.67648 0.34539 1.00000
  Hf1 Hf 0.20540 0.34943 0.49099 1.00000
  Hf2 Hf 0.15225 0.32395 0.13043 1.00000
  Hf3 Hf 0.84775 0.67605 0.86957 1.00000
  Hf4 Hf 0.79460 0.65057 0.50901 1.00000
  P1 P 0.60605 0.66206 0.76317 1.00000
  P2 P 0.21800 0.04072 0.08073 1.00000
  P3 P 0.41061 0.21234 0.64239 1.00000
  P4 P 0.92980 0.45022 0.98809 1.00000
  P5 P 0.39395 0.33794 0.23683 1.00000
  P6 P 0.04363 0.62435 0.60532 1.00000
  P7 P 0.75312 0.86270 0.37824 1.00000
  P8 P 0.95637 0.37565 0.39468 1.00000
  P9 P 0.07020 0.54978 0.01191 1.00000
  P10 P 0.58939 0.78766 0.35761 1.00000
  P11 P 0.24688 0.13730 0.62176 1.00000
  P12 P 0.78200 0.95928 0.91927 1.00000
  Se1 Se 0.87341 0.53937 0.62971 1.00000
  Se2 Se 0.78462 0.47084 0.43139 1.00000
  Se3 Se 0.42081 0.35852 0.55318 1.00000
  Se4 Se 0.27998 0.13863 0.48259 1.00000
  Se5 Se 0.93865 0.30575 0.27933 1.00000
  Se6 Se 0.01360 0.73017 0.49476 1.00000
  Se7 Se 0.57714 0.28121 0.19432 1.00000
  Se8 Se 0.61938 0.75169 0.22720 1.00000
  Se9 Se 0.21538 0.52916 0.56861 1.00000
  Se10 Se 0.44337 0.90079 0.39463 1.00000
  Se11 Se 0.29782 0.93450 0.16536 1.00000
  Se12 Se 0.40020 0.40241 0.36214 1.00000
  Se13 Se 0.34082 0.44553 0.13646 1.00000
  Se14 Se 0.72002 0.86137 0.51741 1.00000
  Se15 Se 0.05864 0.11909 0.16440 1.00000
  Se16 Se 0.42286 0.71879 0.80568 1.00000
  Se17 Se 0.69720 0.80203 0.97918 1.00000
  Se18 Se 0.06135 0.69425 0.72067 1.00000
  Se19 Se 0.04361 0.70369 0.93790 1.00000
  Se20 Se 0.10922 0.26270 0.65444 1.00000
  Se21 Se 0.81794 0.05295 0.01496 1.00000
  Se22 Se 0.76476 0.54717 0.02341 1.00000
  Se23 Se 0.38062 0.24831 0.77280 1.00000
  Se24 Se 0.94136 0.88091 0.83560 1.00000
  Se25 Se 0.79504 0.01014 0.30373 1.00000
  Se26 Se 0.65918 0.55447 0.86354 1.00000
  Se27 Se 0.30280 0.19797 0.02082 1.00000
  Se28 Se 0.23524 0.45283 0.97659 1.00000
  Se29 Se 0.57919 0.64148 0.44682 1.00000
  Se30 Se 0.74809 0.77991 0.75013 1.00000
  Se31 Se 0.20496 0.98986 0.69627 1.00000
  Se32 Se 0.12659 0.46063 0.37029 1.00000
  Se33 Se 0.25191 0.22009 0.24987 1.00000
  Se34 Se 0.96032 0.46038 0.85123 1.00000
  Se35 Se 0.95639 0.29631 0.06210 1.00000
  Se36 Se 0.55663 0.09921 0.60537 1.00000
  Se37 Se 0.18206 0.94705 0.98504 1.00000
  Se38 Se 0.70218 0.06550 0.83464 1.00000
  Se39 Se 0.03968 0.53962 0.14877 1.00000
  Se40 Se 0.59980 0.59759 0.63786 1.00000
  Se41 Se 0.98640 0.26983 0.50524 1.00000
  Se42 Se 0.89078 0.73730 0.34556 1.00000

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