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KGa(PH)2

Alexandria ALEX

Alex-ID: agm005222664 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
KGa(PH)2
Alex-ID
agm005222664
Elements
4
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
494.09
ų
Cell a
5.3392
Å
Cell b
7.6563
Å
Cell c
12.0868
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
0.1692
eV/atom
Formation energy
-0.1969
eV/atom
Corrected total energy
-90.4485
eV
Raw total energy
-90.4485
eV

Electronic Structure

Indirect band gap
0.3642
eV
Direct band gap
0.5053
eV
DOS at Fermi level
0.5634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_189_spg62

Decomposition

KPH2 GaP

Computed at

2023-05-09 13:46:21.549438

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: agm005222664).

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 agm005222664
data_agm005222664
_cell_length_a     5.33919
_cell_length_b     7.65627
_cell_length_c     12.08684
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       494.08934
_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 0.25000 0.71835 0.20092 1.00000
  K2 K 0.75000 0.28165 0.79908 1.00000
  K3 K 0.75000 0.21835 0.29908 1.00000
  K4 K 0.25000 0.78165 0.70092 1.00000
  Ga1 Ga 0.25000 0.17807 0.99275 1.00000
  Ga2 Ga 0.75000 0.82193 0.00725 1.00000
  Ga3 Ga 0.75000 0.67807 0.50725 1.00000
  Ga4 Ga 0.25000 0.32193 0.49275 1.00000
  P1 P 0.96183 0.39725 0.06268 1.00000
  P2 P 0.03817 0.60275 0.93732 1.00000
  P3 P 0.03817 0.89725 0.43732 1.00000
  P4 P 0.46183 0.60275 0.93732 1.00000
  P5 P 0.96183 0.10275 0.56268 1.00000
  P6 P 0.53817 0.39725 0.06268 1.00000
  P7 P 0.53817 0.10275 0.56268 1.00000
  P8 P 0.46183 0.89725 0.43732 1.00000
  H1 H 0.25000 0.35137 0.36177 1.00000
  H2 H 0.75000 0.64863 0.63823 1.00000
  H3 H 0.75000 0.85137 0.13823 1.00000
  H4 H 0.25000 0.14863 0.86177 1.00000
  H5 H 0.25000 0.01205 0.07057 1.00000
  H6 H 0.75000 0.98795 0.92943 1.00000
  H7 H 0.75000 0.51205 0.42943 1.00000
  H8 H 0.25000 0.48795 0.57057 1.00000
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