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KGaBAs2HO9

Alexandria ALEX

Alex-ID: agm006348596 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
KGaBAs2HO9
Alex-ID
agm006348596
Elements
6
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
814.95
ų
Cell a
9.8831
Å
Cell b
8.4628
Å
Cell c
10.0746
Å
α angle
90.00
°
β angle
104.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGaBAs2HO9
K
4.00 · 6.7%
Ga
4.00 · 6.7%
B
4.00 · 6.7%
As
8.00 · 13.3%
H
4.00 · 6.7%
O
36.00 · 60.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-2.0480
eV/atom
Corrected total energy
-394.7676
eV
Raw total energy
-369.4852
eV

Electronic Structure

Indirect band gap
3.1795
eV
Direct band gap
3.1807
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE2F9_2_spg14

Decomposition

KAs(HO2)2 K3Ga2(AsO4)3 GaAsO4 KAs2HO6 KB5O8

Computed at

2024-12-24 13:50:24

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: agm006348596).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006348596
data_agm006348596
_cell_length_a     9.88315
_cell_length_b     8.46275
_cell_length_c     10.07459
_cell_angle_alpha  90.00000
_cell_angle_beta   104.72492
_cell_angle_gamma  90.00000
_cell_volume       814.95112
_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 0.82054 0.40408 0.92429 1.00000
  K2 K 0.17946 0.90408 0.57571 1.00000
  K3 K 0.17946 0.59592 0.07571 1.00000
  K4 K 0.82054 0.09592 0.42429 1.00000
  Ga1 Ga 0.79682 0.83580 0.05332 1.00000
  Ga2 Ga 0.20318 0.33580 0.44668 1.00000
  Ga3 Ga 0.20318 0.16420 0.94668 1.00000
  Ga4 Ga 0.79682 0.66420 0.55332 1.00000
  B1 B 0.67315 0.07390 0.80368 1.00000
  B2 B 0.32685 0.57390 0.69632 1.00000
  B3 B 0.32685 0.92610 0.19632 1.00000
  B4 B 0.67315 0.42610 0.30368 1.00000
  As1 As 0.93229 0.94925 0.79317 1.00000
  As2 As 0.06771 0.44925 0.70683 1.00000
  As3 As 0.06771 0.05075 0.20683 1.00000
  As4 As 0.93229 0.55075 0.29317 1.00000
  As5 As 0.41749 0.24773 0.74404 1.00000
  As6 As 0.58251 0.74773 0.75596 1.00000
  As7 As 0.58251 0.75227 0.25596 1.00000
  As8 As 0.41749 0.25227 0.24404 1.00000
  H1 H 0.61637 0.05344 0.98817 1.00000
  H2 H 0.38363 0.55344 0.51183 1.00000
  H3 H 0.38363 0.94656 0.01183 1.00000
  H4 H 0.61637 0.44656 0.48817 1.00000
  O1 O 0.80997 0.10415 0.77546 1.00000
  O2 O 0.19003 0.60415 0.72454 1.00000
  O3 O 0.19003 0.89585 0.22454 1.00000
  O4 O 0.80997 0.39585 0.27546 1.00000
  O5 O 0.59172 0.94698 0.71751 1.00000
  O6 O 0.40828 0.44698 0.78249 1.00000
  O7 O 0.40828 0.05302 0.28249 1.00000
  O8 O 0.59172 0.55302 0.21751 1.00000
  O9 O 0.89213 0.85808 0.63580 1.00000
  O10 O 0.10787 0.35808 0.86420 1.00000
  O11 O 0.10787 0.14192 0.36420 1.00000
  O12 O 0.89213 0.64192 0.13580 1.00000
  O13 O 0.59782 0.22578 0.77064 1.00000
  O14 O 0.40218 0.72578 0.72936 1.00000
  O15 O 0.40218 0.77422 0.22936 1.00000
  O16 O 0.59782 0.27422 0.27064 1.00000
  O17 O 0.33261 0.19639 0.58113 1.00000
  O18 O 0.66739 0.69639 0.91887 1.00000
  O19 O 0.66739 0.80361 0.41887 1.00000
  O20 O 0.33261 0.30361 0.08113 1.00000
  O21 O 0.36504 0.13329 0.86047 1.00000
  O22 O 0.63496 0.63329 0.63953 1.00000
  O23 O 0.63496 0.86671 0.13953 1.00000
  O24 O 0.36504 0.36671 0.36047 1.00000
  O25 O 0.09200 0.03056 0.80129 1.00000
  O26 O 0.90800 0.53056 0.69871 1.00000
  O27 O 0.90800 0.96944 0.19871 1.00000
  O28 O 0.09200 0.46944 0.30129 1.00000
  O29 O 0.92983 0.83413 0.93201 1.00000
  O30 O 0.07017 0.33413 0.56799 1.00000
  O31 O 0.07017 0.16587 0.06799 1.00000
  O32 O 0.92983 0.66587 0.43201 1.00000
  O33 O 0.69960 0.04044 0.95370 1.00000
  O34 O 0.30040 0.54044 0.54630 1.00000
  O35 O 0.30040 0.95956 0.04630 1.00000
  O36 O 0.69960 0.45956 0.45370 1.00000
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