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HEAS Data Platform · Materials Science Database

K3In14P5

Alexandria ALEX

Alex-ID: agm006228317 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
K3In14P5
Alex-ID
agm006228317
Elements
3
Sites
44
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
1,280.70
ų
Cell a
10.8464
Å
Cell b
10.8464
Å
Cell c
10.8861
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3In14P5
In
28.00 · 63.6%
K
6.00 · 13.6%
P
10.00 · 22.7%

Energy & Stability

Energy above hull
0.3333
eV/atom
Formation energy
0.1493
eV/atom
Corrected total energy
-131.6930
eV
Raw total energy
-131.6929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
27.7795
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B5C14_16_spg128

Decomposition

KInP InP In

Computed at

2024-10-21 07:14:20

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: agm006228317).

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 agm006228317
data_agm006228317
_cell_length_a     10.84643
_cell_length_b     10.84643
_cell_length_c     10.88611
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1280.69834
_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
  In1 In 0.29355 0.30588 0.00000 1.00000
  In2 In 0.70645 0.69412 0.00000 1.00000
  In3 In 0.69412 0.29355 0.00000 1.00000
  In4 In 0.30588 0.70645 0.00000 1.00000
  In5 In 0.20645 0.80588 0.50000 1.00000
  In6 In 0.79355 0.19412 0.50000 1.00000
  In7 In 0.80588 0.79355 0.50000 1.00000
  In8 In 0.19412 0.20645 0.50000 1.00000
  In9 In 0.43537 0.24321 0.30388 1.00000
  In10 In 0.56463 0.75679 0.30388 1.00000
  In11 In 0.75679 0.43537 0.30388 1.00000
  In12 In 0.24321 0.56463 0.30388 1.00000
  In13 In 0.06463 0.74321 0.19612 1.00000
  In14 In 0.93537 0.25679 0.19612 1.00000
  In15 In 0.74321 0.93537 0.19612 1.00000
  In16 In 0.25679 0.06463 0.19612 1.00000
  In17 In 0.56463 0.75679 0.69612 1.00000
  In18 In 0.43537 0.24321 0.69612 1.00000
  In19 In 0.24321 0.56463 0.69612 1.00000
  In20 In 0.75679 0.43537 0.69612 1.00000
  In21 In 0.93537 0.25679 0.80388 1.00000
  In22 In 0.06463 0.74321 0.80388 1.00000
  In23 In 0.25679 0.06463 0.80388 1.00000
  In24 In 0.74321 0.93537 0.80388 1.00000
  In25 In 0.00000 0.00000 0.27297 1.00000
  In26 In 0.50000 0.50000 0.22703 1.00000
  In27 In 0.00000 0.00000 0.72703 1.00000
  In28 In 0.50000 0.50000 0.77297 1.00000
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  K4 K 0.50000 0.00000 0.50000 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  K6 K 0.50000 0.50000 0.50000 1.00000
  P1 P 0.66630 0.16630 0.25000 1.00000
  P2 P 0.33370 0.83370 0.25000 1.00000
  P3 P 0.83370 0.66630 0.25000 1.00000
  P4 P 0.16630 0.33370 0.25000 1.00000
  P5 P 0.33370 0.83370 0.75000 1.00000
  P6 P 0.66630 0.16630 0.75000 1.00000
  P7 P 0.16630 0.33370 0.75000 1.00000
  P8 P 0.83370 0.66630 0.75000 1.00000
  P9 P 0.50000 0.50000 0.00000 1.00000
  P10 P 0.00000 0.00000 0.50000 1.00000
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