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K2GaP2

Alexandria ALEX

Alex-ID: agm005924932 · Space group: Ibam (#72)

Basic Information

Formula
K2GaP2
Alex-ID
agm005924932
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
292.89
ų
Cell a
7.0057
Å
Cell b
6.3188
Å
Cell c
8.1148
Å
α angle
112.70
°
β angle
115.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2GaP2
K
4.00 · 40.0%
Ga
2.00 · 20.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
-0.3193
eV/atom
Corrected total energy
-35.2999
eV
Raw total energy
-35.2999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
4.9045
Total magnetisation
2.0936
μB

Additional Information

Prototype ID

AB2C2_1646_spg72

Decomposition

K2GaP2

Computed at

2023-08-04 05:06:31.735470

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: agm005924932).

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 agm005924932
data_agm005924932
_cell_length_a     7.00575
_cell_length_b     6.31884
_cell_length_c     8.11481
_cell_angle_alpha  112.69781
_cell_angle_beta   115.57324
_cell_angle_gamma  90.00001
_cell_volume       292.89097
_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 0.52056 0.85412 0.70603 1.00000
  K2 K 0.81453 0.64588 0.29397 1.00000
  K3 K 0.47944 0.14588 0.29397 1.00000
  K4 K 0.18547 0.35412 0.70603 1.00000
  Ga1 Ga 0.00022 0.75000 0.00000 1.00000
  Ga2 Ga 0.99978 0.25000 1.00000 1.00000
  P1 P 0.28098 0.59830 0.19858 1.00000
  P2 P 0.08240 0.90170 0.80142 1.00000
  P3 P 0.71902 0.40170 0.80142 1.00000
  P4 P 0.91760 0.09830 0.19858 1.00000
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