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KGa(PH)2

Alexandria ALEX

Alex-ID: agm005286944 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
KGa(PH)2
Alex-ID
agm005286944
Elements
4
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
520.49
ų
Cell a
6.0112
Å
Cell b
7.8888
Å
Cell c
10.9758
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGa(PH)2
K
4.00 · 16.7%
Ga
4.00 · 16.7%
P
8.00 · 33.3%
H
8.00 · 33.3%

Energy & Stability

Energy above hull
0.2521
eV/atom
Formation energy
-0.1139
eV/atom
Corrected total energy
-88.4572
eV
Raw total energy
-88.4572
eV

Electronic Structure

Indirect band gap
0.5302
eV
Direct band gap
0.5332
eV
DOS at Fermi level
-0.2979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_501_spg62

Decomposition

KPH2 GaP

Computed at

2023-05-09 15:40:12.645093

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: agm005286944).

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 agm005286944
data_agm005286944
_cell_length_a     6.01124
_cell_length_b     7.88880
_cell_length_c     10.97584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       520.49087
_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 0.22942 0.75000 0.21560 1.00000
  K2 K 0.77058 0.25000 0.78440 1.00000
  K3 K 0.72942 0.25000 0.28440 1.00000
  K4 K 0.27058 0.75000 0.71560 1.00000
  Ga1 Ga 0.81370 0.75000 0.95360 1.00000
  Ga2 Ga 0.18630 0.25000 0.04640 1.00000
  Ga3 Ga 0.31370 0.25000 0.54640 1.00000
  Ga4 Ga 0.68630 0.75000 0.45360 1.00000
  P1 P 0.63549 0.98119 0.05552 1.00000
  P2 P 0.36451 0.01881 0.94448 1.00000
  P3 P 0.13549 0.01881 0.44448 1.00000
  P4 P 0.36451 0.48119 0.94448 1.00000
  P5 P 0.86451 0.98119 0.55552 1.00000
  P6 P 0.63549 0.51881 0.05552 1.00000
  P7 P 0.86451 0.51881 0.55552 1.00000
  P8 P 0.13549 0.48119 0.44448 1.00000
  H1 H 0.72237 0.75000 0.30924 1.00000
  H2 H 0.27763 0.25000 0.69076 1.00000
  H3 H 0.22237 0.25000 0.19076 1.00000
  H4 H 0.77763 0.75000 0.80924 1.00000
  H5 H 0.07685 0.75000 0.98572 1.00000
  H6 H 0.92315 0.25000 0.01428 1.00000
  H7 H 0.57685 0.25000 0.51428 1.00000
  H8 H 0.42315 0.75000 0.48572 1.00000
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