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K5Ca2In(AsO4)4

Alexandria ALEX

Alex-ID: agm010907732 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
K5Ca2In(AsO4)4
Alex-ID
agm010907732
Elements
5
Sites
56
Space group
Cc (#9)
Crystal system
monoclinic
Volume
961.89
ų
Cell a
9.9414
Å
Cell b
9.9414
Å
Cell c
11.4610
Å
α angle
72.61
°
β angle
72.61
°
γ angle
103.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Ca2In(AsO4)4
K
10.00 · 17.9%
Ca
4.00 · 7.1%
In
2.00 · 3.6%
As
8.00 · 14.3%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-2.2377
eV/atom
Corrected total energy
-345.7381
eV
Raw total energy
-323.2648
eV

Electronic Structure

Indirect band gap
2.8849
eV
Direct band gap
2.9117
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3717
μB

Additional Information

Prototype ID

AB2C4D5E16_6_spg9

Decomposition

K4As2O7 KCaAsO4 K2CaAs2O7 In2O3

Computed at

2024-10-31 13:42:02.653780

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: agm010907732).

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 agm010907732
data_agm010907732
_cell_length_a     9.94141
_cell_length_b     9.94141
_cell_length_c     11.46097
_cell_angle_alpha  72.60508
_cell_angle_beta   72.60508
_cell_angle_gamma  103.85229
_cell_volume       961.88789
_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 0.68509 0.42914 0.45811 1.00000
  K2 K 0.25325 0.23842 0.62350 1.00000
  K3 K 0.42914 0.68509 0.95811 1.00000
  K4 K 0.74026 0.12451 0.26732 1.00000
  K5 K 0.92636 0.18669 0.48123 1.00000
  K6 K 0.18669 0.92636 0.98123 1.00000
  K7 K 0.73599 0.73135 0.63182 1.00000
  K8 K 0.23842 0.25325 0.12350 1.00000
  K9 K 0.73135 0.73599 0.13182 1.00000
  K10 K 0.12451 0.74026 0.76732 1.00000
  Ca1 Ca 0.20022 0.00871 0.44057 1.00000
  Ca2 Ca 0.00871 0.20022 0.94057 1.00000
  Ca3 Ca 0.69230 0.46768 0.95813 1.00000
  Ca4 Ca 0.46768 0.69230 0.45813 1.00000
  In1 In 0.09442 0.59192 0.33710 1.00000
  In2 In 0.59192 0.09442 0.83710 1.00000
  As1 As 0.01477 0.50036 0.63681 1.00000
  As2 As 0.48886 0.98878 0.60260 1.00000
  As3 As 0.87585 0.93509 0.79337 1.00000
  As4 As 0.37717 0.44428 0.28495 1.00000
  As5 As 0.44428 0.37717 0.78495 1.00000
  As6 As 0.50036 0.01477 0.13681 1.00000
  As7 As 0.93509 0.87585 0.29337 1.00000
  As8 As 0.98878 0.48886 0.10260 1.00000
  O1 O 0.82998 0.51053 0.08207 1.00000
  O2 O 0.06588 0.79029 0.24823 1.00000
  O3 O 0.75517 0.74351 0.37756 1.00000
  O4 O 0.06024 0.36371 0.72915 1.00000
  O5 O 0.51053 0.82998 0.58207 1.00000
  O6 O 0.44991 0.95895 0.77035 1.00000
  O7 O 0.45689 0.49493 0.63669 1.00000
  O8 O 0.44206 0.93656 0.03313 1.00000
  O9 O 0.89637 0.55608 0.73850 1.00000
  O10 O 0.49903 0.46800 0.87759 1.00000
  O11 O 0.00754 0.33188 0.07523 1.00000
  O12 O 0.23725 0.26770 0.37697 1.00000
  O13 O 0.74351 0.75517 0.87756 1.00000
  O14 O 0.57822 0.29599 0.73529 1.00000
  O15 O 0.98502 0.96696 0.38826 1.00000
  O16 O 0.49493 0.45689 0.13669 1.00000
  O17 O 0.96696 0.98502 0.88826 1.00000
  O18 O 0.26770 0.23725 0.87697 1.00000
  O19 O 0.93656 0.44206 0.53313 1.00000
  O20 O 0.17752 0.65303 0.51132 1.00000
  O21 O 0.00315 0.95646 0.64424 1.00000
  O22 O 0.36371 0.06024 0.22915 1.00000
  O23 O 0.65303 0.17752 0.01132 1.00000
  O24 O 0.33188 0.00754 0.57523 1.00000
  O25 O 0.79029 0.06588 0.74823 1.00000
  O26 O 0.29599 0.57822 0.23529 1.00000
  O27 O 0.14384 0.64705 0.99871 1.00000
  O28 O 0.95646 0.00315 0.14424 1.00000
  O29 O 0.64705 0.14384 0.49871 1.00000
  O30 O 0.55608 0.89637 0.23850 1.00000
  O31 O 0.95895 0.44991 0.27035 1.00000
  O32 O 0.46800 0.49903 0.37759 1.00000
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