Li4Hf8V3(P3O16)3

Alexandria ALEX

Alex-ID: agm010656373 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4Hf8V3(P3O16)3

Alex-ID

agm010656373

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,038.84

Å³

Cell a

9.0112

Cell b

9.0318

Cell c

12.7685

α angle

90.46

β angle

91.36

γ angle

90.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4Hf8V3(P3O16)3

4.00 · 5.6%

8.00 · 11.1%

3.00 · 4.2%

9.00 · 12.5%

48.00 · 66.7%

Energy & Stability

Energy above hull

0.0052

eV/atom

Formation energy

-3.1766

eV/atom

Corrected total energy

-630.0393

Raw total energy

-591.2833

Electronic Structure

Indirect band gap

3.2975

Direct band gap

3.3014

DOS at Fermi level

0.0000

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

A3B4C8D9E48_0_spg1

Decomposition

LiHf2(PO4)3 HfV2O7 Li3PO4 HfO2

Computed at

2024-08-25 00:07:00.526069

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: agm010656373).

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 agm010656373
data_agm010656373
_cell_length_a     9.01119
_cell_length_b     9.03177
_cell_length_c     12.76846
_cell_angle_alpha  90.45898
_cell_angle_beta   91.36046
_cell_angle_gamma  90.30086
_cell_volume       1038.84480
_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
  Li1 Li 0.77521 0.72149 0.82099 1.00000
  Li2 Li 0.27313 0.77994 0.32618 1.00000
  Li3 Li 0.23000 0.27783 0.18070 1.00000
  Li4 Li 0.70359 0.22569 0.67664 1.00000
  Hf1 Hf 0.25179 0.51242 0.88167 1.00000
  Hf2 Hf 0.74587 0.98080 0.38839 1.00000
  Hf3 Hf 0.75811 0.48124 0.10965 1.00000
  Hf4 Hf 0.25348 0.02953 0.61513 1.00000
  Hf5 Hf 0.26938 0.95312 0.11632 1.00000
  Hf6 Hf 0.75686 0.54553 0.61486 1.00000
  Hf7 Hf 0.73780 0.04271 0.88240 1.00000
  Hf8 Hf 0.23495 0.45719 0.39299 1.00000
  V1 V 0.10076 0.88154 0.85252 1.00000
  V2 V 0.59545 0.61912 0.35010 1.00000
  V3 V 0.90654 0.11661 0.14686 1.00000
  P1 P 0.40065 0.38365 0.64419 1.00000
  P2 P 0.12058 0.59599 0.14399 1.00000
  P3 P 0.60790 0.89812 0.64368 1.00000
  P4 P 0.88667 0.39781 0.85228 1.00000
  P5 P 0.38712 0.10231 0.35888 1.00000
  P6 P 0.53574 0.74866 0.98503 1.00000
  P7 P 0.02856 0.75223 0.49324 1.00000
  P8 P 0.46973 0.24561 0.01026 1.00000
  P9 P 0.96418 0.25452 0.51663 1.00000
  O1 O 0.44943 0.85475 0.05602 1.00000
  O2 O 0.94296 0.64615 0.56489 1.00000
  O3 O 0.55382 0.13729 0.93952 1.00000
  O4 O 0.04711 0.36322 0.44573 1.00000
  O5 O 0.18084 0.54722 0.03762 1.00000
  O6 O 0.66768 0.93884 0.53643 1.00000
  O7 O 0.83282 0.44155 0.96081 1.00000
  O8 O 0.32311 0.05241 0.46281 1.00000
  O9 O 0.43027 0.65109 0.91809 1.00000
  O10 O 0.92098 0.83798 0.42156 1.00000
  O11 O 0.57815 0.34260 0.07491 1.00000
  O12 O 0.07403 0.16878 0.58604 1.00000
  O13 O 0.32532 0.46961 0.73253 1.00000
  O14 O 0.81719 0.01446 0.23972 1.00000
  O15 O 0.67938 0.51293 0.25680 1.00000
  O16 O 0.18980 0.99419 0.76551 1.00000
  O17 O 0.15679 0.92823 0.97966 1.00000
  O18 O 0.66155 0.57118 0.47397 1.00000
  O19 O 0.84555 0.06724 0.02066 1.00000
  O20 O 0.33906 0.43386 0.53528 1.00000
  O21 O 0.18790 0.75095 0.17708 1.00000
  O22 O 0.67217 0.74434 0.67765 1.00000
  O23 O 0.81775 0.24437 0.81937 1.00000
  O24 O 0.31967 0.25671 0.32892 1.00000
  O25 O 0.05682 0.39208 0.85147 1.00000
  O26 O 0.55719 0.11217 0.36387 1.00000
  O27 O 0.95006 0.60615 0.13929 1.00000
  O28 O 0.43779 0.89429 0.64193 1.00000
  O29 O 0.09936 0.09430 0.16022 1.00000
  O30 O 0.57209 0.41102 0.65133 1.00000
  O31 O 0.90722 0.90101 0.83796 1.00000
  O32 O 0.40197 0.59656 0.34612 1.00000
  O33 O 0.36701 0.33825 0.93955 1.00000
  O34 O 0.87015 0.15123 0.44589 1.00000
  O35 O 0.63934 0.65576 0.05473 1.00000
  O36 O 0.12372 0.85648 0.56263 1.00000
  O37 O 0.33776 0.98324 0.27507 1.00000
  O38 O 0.82786 0.51739 0.77362 1.00000
  O39 O 0.66378 0.01911 0.72377 1.00000
  O40 O 0.16839 0.48038 0.22949 1.00000
  O41 O 0.36971 0.15886 0.08708 1.00000
  O42 O 0.85402 0.33973 0.58775 1.00000
  O43 O 0.63594 0.83814 0.91005 1.00000
  O44 O 0.13580 0.66272 0.42217 1.00000
  O45 O 0.13925 0.69831 0.83059 1.00000
  O46 O 0.62567 0.80297 0.32839 1.00000
  O47 O 0.87419 0.30082 0.16621 1.00000
  O48 O 0.37753 0.21545 0.65568 1.00000

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