Li9Fe7(PO4)12

Alexandria ALEX

Alex-ID: agm006236552 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li9Fe7(PO4)12

Alex-ID

agm006236552

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

943.32

Å³

Cell a

8.6920

Cell b

8.8278

Cell c

12.2938

α angle

90.08

β angle

89.98

γ angle

89.76

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li9Fe7(PO4)12

9.00 · 11.8%

7.00 · 9.2%

12.00 · 15.8%

48.00 · 63.2%

Energy & Stability

Energy above hull

0.0651

eV/atom

Formation energy

-2.4185

eV/atom

Corrected total energy

-563.1849

Raw total energy

-510.3439

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0044

DOS at Fermi level

33.1286

Total magnetisation

41.4221

μB

Additional Information

Prototype ID

A7B9C12D48_1_spg1

Decomposition

Li3Fe2(PO4)3 LiFeP2O7 FePO6 Li3PO4

Computed at

2024-11-03 00:26:11

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: agm006236552).

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 agm006236552
data_agm006236552
_cell_length_a     8.69204
_cell_length_b     8.82785
_cell_length_c     12.29379
_cell_angle_alpha  90.08183
_cell_angle_beta   89.97549
_cell_angle_gamma  89.75775
_cell_volume       943.31706
_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 0.78489 0.72328 0.81769 1.00000
  Li2 Li 0.78599 0.78121 0.18127 1.00000
  Li3 Li 0.71985 0.22110 0.68376 1.00000
  Li4 Li 0.70653 0.27582 0.31586 1.00000
  Li5 Li 0.29360 0.72193 0.68378 1.00000
  Li6 Li 0.27767 0.76109 0.31155 1.00000
  Li7 Li 0.25693 0.46006 0.38372 1.00000
  Li8 Li 0.21114 0.22218 0.81771 1.00000
  Li9 Li 0.20880 0.27955 0.19053 1.00000
  Fe1 Fe 0.75357 0.96184 0.38775 1.00000
  Fe2 Fe 0.75354 0.54091 0.61548 1.00000
  Fe3 Fe 0.74742 0.04013 0.88909 1.00000
  Fe4 Fe 0.74621 0.45944 0.11126 1.00000
  Fe5 Fe 0.25031 0.54035 0.88566 1.00000
  Fe6 Fe 0.24902 0.96101 0.11218 1.00000
  Fe7 Fe 0.25092 0.03832 0.61306 1.00000
  P1 P 0.89236 0.39316 0.85347 1.00000
  P2 P 0.89267 0.10719 0.14757 1.00000
  P3 P 0.61320 0.60919 0.35433 1.00000
  P4 P 0.60926 0.89571 0.64754 1.00000
  P5 P 0.39130 0.09486 0.35062 1.00000
  P6 P 0.39414 0.39225 0.64805 1.00000
  P7 P 0.10170 0.61042 0.14082 1.00000
  P8 P 0.10705 0.89512 0.85156 1.00000
  P9 P 0.96003 0.25030 0.50074 1.00000
  P10 P 0.53957 0.74951 0.99892 1.00000
  P11 P 0.45638 0.25066 0.00208 1.00000
  P12 P 0.04135 0.75219 0.50318 1.00000
  O1 O 0.94179 0.64721 0.57266 1.00000
  O2 O 0.94578 0.86757 0.43862 1.00000
  O3 O 0.92857 0.89427 0.84725 1.00000
  O4 O 0.92364 0.60432 0.15315 1.00000
  O5 O 0.84680 0.17075 0.42177 1.00000
  O6 O 0.85956 0.33961 0.58284 1.00000
  O7 O 0.84169 0.43460 0.96916 1.00000
  O8 O 0.83865 0.06092 0.03350 1.00000
  O9 O 0.83552 0.23239 0.82242 1.00000
  O10 O 0.83191 0.26671 0.17885 1.00000
  O11 O 0.82218 0.51250 0.77430 1.00000
  O12 O 0.83066 0.98835 0.22966 1.00000
  O13 O 0.67463 0.01383 0.72857 1.00000
  O14 O 0.67184 0.48696 0.27260 1.00000
  O15 O 0.68141 0.76525 0.32296 1.00000
  O16 O 0.66451 0.73419 0.67884 1.00000
  O17 O 0.66651 0.56252 0.46872 1.00000
  O18 O 0.66289 0.93853 0.53268 1.00000
  O19 O 0.64741 0.83582 0.91986 1.00000
  O20 O 0.64784 0.66564 0.07978 1.00000
  O21 O 0.56985 0.09601 0.34495 1.00000
  O22 O 0.57286 0.39208 0.65120 1.00000
  O23 O 0.55450 0.14291 0.93263 1.00000
  O24 O 0.55399 0.36071 0.06891 1.00000
  O25 O 0.44343 0.63940 0.93102 1.00000
  O26 O 0.43970 0.85740 0.06669 1.00000
  O27 O 0.43724 0.61489 0.34909 1.00000
  O28 O 0.43084 0.89796 0.65362 1.00000
  O29 O 0.34537 0.33491 0.92324 1.00000
  O30 O 0.35120 0.16503 0.08332 1.00000
  O31 O 0.33888 0.05570 0.46705 1.00000
  O32 O 0.34101 0.43657 0.53353 1.00000
  O33 O 0.33463 0.23302 0.67970 1.00000
  O34 O 0.33176 0.25315 0.32070 1.00000
  O35 O 0.33314 0.51239 0.72993 1.00000
  O36 O 0.32894 0.97186 0.27190 1.00000
  O37 O 0.16849 0.01485 0.76975 1.00000
  O38 O 0.17325 0.49163 0.21658 1.00000
  O39 O 0.16813 0.73611 0.81925 1.00000
  O40 O 0.15399 0.77176 0.17358 1.00000
  O41 O 0.14804 0.57560 0.02308 1.00000
  O42 O 0.16162 0.94223 0.96532 1.00000
  O43 O 0.14198 0.66607 0.42083 1.00000
  O44 O 0.15372 0.83215 0.58263 1.00000
  O45 O 0.07101 0.10708 0.15344 1.00000
  O46 O 0.07018 0.39671 0.84283 1.00000
  O47 O 0.05883 0.13811 0.56579 1.00000
  O48 O 0.06429 0.35299 0.43207 1.00000

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