K2LiB5(AsO7)2

Alexandria ALEX

Alex-ID: agm010774229 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

K2LiB5(AsO7)2

Alex-ID

agm010774229

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

688.14

Å³

Cell a

8.6479

Cell b

9.9720

Cell c

8.9374

α angle

90.00

β angle

116.77

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2LiB5(AsO7)2

4.00 · 8.3%

2.00 · 4.2%

10.00 · 20.8%

4.00 · 8.3%

28.00 · 58.3%

Energy & Stability

Energy above hull

0.0151

eV/atom

Formation energy

-2.4642

eV/atom

Corrected total energy

-350.7226

Raw total energy

-331.0585

Electronic Structure

Indirect band gap

4.0670

Direct band gap

4.0670

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D5E14_0_spg11

Decomposition

KAsO3 LiAsO3 KB5O8

Computed at

2025-03-12 01:53:41

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: agm010774229).

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 agm010774229
data_agm010774229
_cell_length_a     8.64793
_cell_length_b     9.97200
_cell_length_c     8.93737
_cell_angle_alpha  90.00000
_cell_angle_beta   116.76755
_cell_angle_gamma  90.00000
_cell_volume       688.14251
_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 0.91732 0.75000 0.46221 1.00000
  K2 K 0.08268 0.25000 0.53779 1.00000
  K3 K 0.69417 0.75000 0.05494 1.00000
  K4 K 0.30583 0.25000 0.94506 1.00000
  Li1 Li 0.49368 0.75000 0.28894 1.00000
  Li2 Li 0.50632 0.25000 0.71106 1.00000
  B1 B 0.27449 0.75000 0.44802 1.00000
  B2 B 0.72551 0.25000 0.55198 1.00000
  B3 B 0.24596 0.75000 0.89968 1.00000
  B4 B 0.75404 0.25000 0.10032 1.00000
  B5 B 0.58935 0.75000 0.66139 1.00000
  B6 B 0.41065 0.25000 0.33861 1.00000
  B7 B 0.13163 0.75000 0.11315 1.00000
  B8 B 0.86837 0.25000 0.88685 1.00000
  B9 B 0.92648 0.75000 0.81452 1.00000
  B10 B 0.07352 0.25000 0.18548 1.00000
  As1 As 0.37052 0.93532 0.71633 1.00000
  As2 As 0.62948 0.43532 0.28367 1.00000
  As3 As 0.62948 0.06468 0.28367 1.00000
  As4 As 0.37052 0.56468 0.71633 1.00000
  O1 O 0.22406 0.87293 0.52169 1.00000
  O2 O 0.77594 0.37293 0.47831 1.00000
  O3 O 0.77594 0.12707 0.47831 1.00000
  O4 O 0.22406 0.62707 0.52169 1.00000
  O5 O 0.42619 0.37477 0.24563 1.00000
  O6 O 0.57381 0.87477 0.75437 1.00000
  O7 O 0.57381 0.62523 0.75437 1.00000
  O8 O 0.42619 0.12523 0.24563 1.00000
  O9 O 0.33459 0.87464 0.88179 1.00000
  O10 O 0.66541 0.37464 0.11821 1.00000
  O11 O 0.66541 0.12536 0.11821 1.00000
  O12 O 0.33459 0.62536 0.88179 1.00000
  O13 O 0.35832 0.39803 0.72085 1.00000
  O14 O 0.64168 0.89803 0.27915 1.00000
  O15 O 0.64168 0.60197 0.27915 1.00000
  O16 O 0.35832 0.10197 0.72085 1.00000
  O17 O 0.14947 0.75000 0.27239 1.00000
  O18 O 0.85053 0.25000 0.72761 1.00000
  O19 O 0.45591 0.75000 0.48786 1.00000
  O20 O 0.54409 0.25000 0.51214 1.00000
  O21 O 0.26937 0.75000 0.07497 1.00000
  O22 O 0.73063 0.25000 0.92503 1.00000
  O23 O 0.06479 0.75000 0.77845 1.00000
  O24 O 0.93521 0.25000 0.22155 1.00000
  O25 O 0.76488 0.75000 0.68156 1.00000
  O26 O 0.23512 0.25000 0.31844 1.00000
  O27 O 0.96027 0.75000 0.98343 1.00000
  O28 O 0.03973 0.25000 0.01657 1.00000

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