K4V3Fe(PO4)6

Alexandria ALEX

Alex-ID: agm011014113 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

K4V3Fe(PO4)6

Alex-ID

agm011014113

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

973.43

Å³

Cell a

9.8990

Cell b

9.8864

Cell c

9.9466

α angle

90.00

β angle

89.94

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K4V3Fe(PO4)6

8.00 · 10.5%

6.00 · 7.9%

2.00 · 2.6%

12.00 · 15.8%

48.00 · 63.2%

Energy & Stability

Energy above hull

0.0722

eV/atom

Formation energy

-2.5940

eV/atom

Corrected total energy

-580.5103

Raw total energy

-531.2424

Electronic Structure

Indirect band gap

1.0492

Direct band gap

1.0492

DOS at Fermi level

-0.0610

Total magnetisation

-1.9998

μB

Additional Information

Prototype ID

AB3C4D6E24_0_spg4

Decomposition

KFeP2O7 KVPO5 KVP2O7

Computed at

2024-12-18 08:07:22.944525

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: agm011014113).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011014113
data_agm011014113
_cell_length_a     9.89902
_cell_length_b     9.88640
_cell_length_c     9.94661
_cell_angle_alpha  90.00000
_cell_angle_beta   89.94320
_cell_angle_gamma  90.00000
_cell_volume       973.43120
_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
  K1 K 0.68513 0.43625 0.06211 1.00000
  K2 K 0.54852 0.70531 0.70352 1.00000
  K3 K 0.45148 0.20531 0.29648 1.00000
  K4 K 0.31487 0.93625 0.93789 1.00000
  K5 K 0.18961 0.56856 0.43038 1.00000
  K6 K 0.04084 0.29391 0.79522 1.00000
  K7 K 0.95916 0.79391 0.20478 1.00000
  K8 K 0.81039 0.06856 0.56962 1.00000
  V1 V 0.65917 0.08639 0.91146 1.00000
  V2 V 0.60565 0.85727 0.35475 1.00000
  V3 V 0.39435 0.35727 0.64525 1.00000
  V4 V 0.34083 0.58639 0.08854 1.00000
  V5 V 0.16153 0.91185 0.58593 1.00000
  V6 V 0.83847 0.41185 0.41407 1.00000
  Fe1 Fe 0.10461 0.14468 0.14385 1.00000
  Fe2 Fe 0.89539 0.64468 0.85615 1.00000
  P1 P 0.71031 0.37535 0.72739 1.00000
  P2 P 0.62670 0.77344 0.04140 1.00000
  P3 P 0.52667 0.54000 0.37136 1.00000
  P4 P 0.47333 0.04000 0.62864 1.00000
  P5 P 0.37330 0.27344 0.95860 1.00000
  P6 P 0.28969 0.87535 0.27261 1.00000
  P7 P 0.20687 0.63036 0.77675 1.00000
  P8 P 0.12120 0.22322 0.45600 1.00000
  P9 P 0.02603 0.45881 0.12574 1.00000
  P10 P 0.97397 0.95881 0.87426 1.00000
  P11 P 0.87880 0.72322 0.54400 1.00000
  P12 P 0.79313 0.13036 0.22325 1.00000
  O1 O 0.74746 0.15746 0.07785 1.00000
  O2 O 0.71895 0.70005 0.94130 1.00000
  O3 O 0.73091 0.23473 0.79435 1.00000
  O4 O 0.69947 0.03466 0.30108 1.00000
  O5 O 0.67969 0.76434 0.18646 1.00000
  O6 O 0.67718 0.50529 0.34588 1.00000
  O7 O 0.59690 0.92148 0.00257 1.00000
  O8 O 0.56304 0.42482 0.74196 1.00000
  O9 O 0.54745 0.01471 0.76524 1.00000
  O10 O 0.54354 0.94480 0.52891 1.00000
  O11 O 0.51166 0.68754 0.41851 1.00000
  O12 O 0.51270 0.19688 0.97028 1.00000
  O13 O 0.48730 0.69688 0.02972 1.00000
  O14 O 0.48834 0.18754 0.58149 1.00000
  O15 O 0.45646 0.44480 0.47109 1.00000
  O16 O 0.45255 0.51471 0.23476 1.00000
  O17 O 0.43696 0.92482 0.25804 1.00000
  O18 O 0.40310 0.42148 0.99743 1.00000
  O19 O 0.32282 0.00529 0.65412 1.00000
  O20 O 0.32031 0.26434 0.81354 1.00000
  O21 O 0.30053 0.53466 0.69892 1.00000
  O22 O 0.26909 0.73473 0.20565 1.00000
  O23 O 0.28105 0.20005 0.05870 1.00000
  O24 O 0.25254 0.65746 0.92215 1.00000
  O25 O 0.25431 0.85633 0.42373 1.00000
  O26 O 0.22066 0.29635 0.54813 1.00000
  O27 O 0.22100 0.77030 0.70202 1.00000
  O28 O 0.19092 0.97107 0.20072 1.00000
  O29 O 0.16973 0.23318 0.30889 1.00000
  O30 O 0.17938 0.49883 0.13806 1.00000
  O31 O 0.10214 0.07145 0.49747 1.00000
  O32 O 0.06019 0.57777 0.76889 1.00000
  O33 O 0.03410 0.98008 0.73233 1.00000
  O34 O 0.04988 0.05400 0.96968 1.00000
  O35 O 0.01676 0.31075 0.07615 1.00000
  O36 O 0.01889 0.78989 0.51917 1.00000
  O37 O 0.98111 0.28989 0.48083 1.00000
  O38 O 0.98324 0.81075 0.92385 1.00000
  O39 O 0.95012 0.55400 0.03032 1.00000
  O40 O 0.96590 0.48008 0.26767 1.00000
  O41 O 0.93981 0.07777 0.23111 1.00000
  O42 O 0.89786 0.57145 0.50253 1.00000
  O43 O 0.82062 0.99883 0.86194 1.00000
  O44 O 0.83027 0.73318 0.69111 1.00000
  O45 O 0.80908 0.47107 0.79928 1.00000
  O46 O 0.77900 0.27030 0.29798 1.00000
  O47 O 0.77934 0.79635 0.45187 1.00000
  O48 O 0.74569 0.35633 0.57627 1.00000

Get direct link