K3RbV4(PO5)4

Alexandria ALEX

Alex-ID: agm010997347 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

K3RbV4(PO5)4

Alex-ID

agm010997347

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

895.17

Å³

Cell a

10.6016

Cell b

6.4977

Cell c

12.9952

α angle

89.64

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K3RbV4(PO5)4

6.00 · 9.4%

2.00 · 3.1%

8.00 · 12.5%

40.00 · 62.5%

Energy & Stability

Energy above hull

0.0026

eV/atom

Formation energy

-2.6681

eV/atom

Corrected total energy

-493.8644

Raw total energy

-452.3168

Electronic Structure

Indirect band gap

1.4601

Direct band gap

1.4601

DOS at Fermi level

-0.0002

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

AB3C4D4E20_5_spg4

Decomposition

KRbV2(PO5)2 KVPO5

Computed at

2024-07-25 20:33:49.403522

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: agm010997347).

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 agm010997347
data_agm010997347
_cell_length_a     10.60159
_cell_length_b     6.49765
_cell_length_c     12.99525
_cell_angle_alpha  89.64359
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       895.16592
_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 0.81410 0.28151 0.87465 1.00000
  K2 K 0.31410 0.71849 0.12535 1.00000
  K3 K 0.07046 0.70869 0.89463 1.00000
  K4 K 0.57046 0.29131 0.10537 1.00000
  K5 K 0.56948 0.21020 0.60634 1.00000
  K6 K 0.06948 0.78980 0.39366 1.00000
  Rb1 Rb 0.32848 0.78668 0.61702 1.00000
  Rb2 Rb 0.82848 0.21332 0.38298 1.00000
  V1 V 0.00318 0.50126 0.62720 1.00000
  V2 V 0.50318 0.49874 0.37280 1.00000
  V3 V 0.50192 0.99470 0.87558 1.00000
  V4 V 0.00192 0.00530 0.12442 1.00000
  V5 V 0.25295 0.26931 0.75542 1.00000
  V6 V 0.75295 0.73069 0.24458 1.00000
  V7 V 0.75268 0.76875 0.74555 1.00000
  V8 V 0.25268 0.23125 0.25445 1.00000
  P1 P 0.51514 0.49814 0.82140 1.00000
  P2 P 0.01514 0.50186 0.17860 1.00000
  P3 P 0.01420 0.00351 0.68032 1.00000
  P4 P 0.51420 0.99649 0.31968 1.00000
  P5 P 0.25948 0.33396 0.50326 1.00000
  P6 P 0.75948 0.66604 0.49674 1.00000
  P7 P 0.76169 0.83386 0.99562 1.00000
  P8 P 0.26169 0.16614 0.00438 1.00000
  O1 O 0.14676 0.48353 0.51904 1.00000
  O2 O 0.64676 0.51647 0.48096 1.00000
  O3 O 0.64651 0.97868 0.97984 1.00000
  O4 O 0.14651 0.02132 0.02016 1.00000
  O5 O 0.23753 0.19118 0.41002 1.00000
  O6 O 0.73753 0.80882 0.58998 1.00000
  O7 O 0.74228 0.69164 0.09016 1.00000
  O8 O 0.24228 0.30836 0.90984 1.00000
  O9 O 0.48532 0.68810 0.88875 1.00000
  O10 O 0.98532 0.31190 0.11125 1.00000
  O11 O 0.98594 0.19500 0.61224 1.00000
  O12 O 0.48594 0.80500 0.38776 1.00000
  O13 O 0.62979 0.53455 0.74790 1.00000
  O14 O 0.12979 0.46545 0.25210 1.00000
  O15 O 0.12749 0.03875 0.75486 1.00000
  O16 O 0.62749 0.96125 0.24514 1.00000
  O17 O 0.38744 0.04840 0.78401 1.00000
  O18 O 0.88744 0.95160 0.21599 1.00000
  O19 O 0.88877 0.54974 0.71948 1.00000
  O20 O 0.38877 0.45026 0.28052 1.00000
  O21 O 0.63952 0.95447 0.77220 1.00000
  O22 O 0.13952 0.04553 0.22780 1.00000
  O23 O 0.14149 0.45872 0.72858 1.00000
  O24 O 0.64149 0.54128 0.27142 1.00000
  O25 O 0.40245 0.45358 0.74827 1.00000
  O26 O 0.90245 0.54642 0.25173 1.00000
  O27 O 0.89936 0.95984 0.75179 1.00000
  O28 O 0.39936 0.04016 0.24821 1.00000
  O29 O 0.38103 0.46523 0.48755 1.00000
  O30 O 0.88103 0.53477 0.51245 1.00000
  O31 O 0.88014 0.97406 0.00830 1.00000
  O32 O 0.38014 0.02594 0.99170 1.00000
  O33 O 0.54361 0.30902 0.89090 1.00000
  O34 O 0.04361 0.69098 0.10910 1.00000
  O35 O 0.04249 0.81528 0.61121 1.00000
  O36 O 0.54249 0.18472 0.38879 1.00000
  O37 O 0.28040 0.20337 0.60236 1.00000
  O38 O 0.78040 0.79663 0.39764 1.00000
  O39 O 0.78287 0.69905 0.89859 1.00000
  O40 O 0.28287 0.30095 0.10141 1.00000

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