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K4Pm3GaO8

Alexandria ALEX

Alex-ID: agm004713005 · Space group: C2/m (#12)

Basic Information

Formula
K4Pm3GaO8
Alex-ID
agm004713005
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.61
ų
Cell a
6.9236
Å
Cell b
7.4425
Å
Cell c
7.0865
Å
α angle
117.71
°
β angle
119.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Pm3GaO8
K
4.00 · 25.0%
Pm
3.00 · 18.8%
Ga
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
-2.6638
eV/atom
Corrected total energy
-103.9761
eV
Raw total energy
-98.3578
eV

Electronic Structure

Indirect band gap
1.9713
eV
Direct band gap
1.9713
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1188
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

KPmO2 KGaO2

Computed at

2022-07-10 05:27:33.617931

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: agm004713005).

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 agm004713005
data_agm004713005
_cell_length_a     6.92359
_cell_length_b     7.44246
_cell_length_c     7.08649
_cell_angle_alpha  117.70901
_cell_angle_beta   119.24246
_cell_angle_gamma  90.00000
_cell_volume       269.61157
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  O1 O 0.19806 0.67146 0.96214 1.00000
  O2 O 0.25279 0.71478 0.50558 1.00000
  O3 O 0.27494 0.30911 0.54988 1.00000
  O4 O 0.76407 0.67146 0.96214 1.00000
  O5 O 0.23593 0.32854 0.03786 1.00000
  O6 O 0.72506 0.69089 0.45012 1.00000
  O7 O 0.74721 0.28522 0.49442 1.00000
  O8 O 0.80194 0.32854 0.03786 1.00000
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