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KLiMgP2O7

Alexandria ALEX

Alex-ID: agm010897236 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula
KLiMgP2O7
Alex-ID
agm010897236
Elements
5
Sites
24
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
335.67
ų
Cell a
7.4046
Å
Cell b
7.4046
Å
Cell c
6.8376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiMgP2O7
K
2.00 · 8.3%
Li
2.00 · 8.3%
Mg
2.00 · 8.3%
P
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8546
eV/atom
Corrected total energy
-168.7867
eV
Raw total energy
-158.9547
eV

Electronic Structure

Indirect band gap
5.0228
eV
Direct band gap
5.1357
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E7_36_spg20

Decomposition

KLiMgP2O7

Computed at

2024-08-25 00:06:53.126271

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: agm010897236).

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 agm010897236
data_agm010897236
_cell_length_a     7.40457
_cell_length_b     7.40457
_cell_length_c     6.83757
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.44204
_cell_volume       335.66926
_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 0.75062 0.75062 0.50000 1.00000
  K2 K 0.24938 0.24938 0.00000 1.00000
  Li1 Li 0.27445 0.72555 0.75000 1.00000
  Li2 Li 0.72555 0.27445 0.25000 1.00000
  Mg1 Mg 0.73058 0.26942 0.75000 1.00000
  Mg2 Mg 0.26942 0.73058 0.25000 1.00000
  P1 P 0.32682 0.08803 0.49372 1.00000
  P2 P 0.08803 0.32682 0.50628 1.00000
  P3 P 0.91197 0.67318 0.00628 1.00000
  P4 P 0.67318 0.91197 0.99372 1.00000
  O1 O 0.44608 0.18541 0.67913 1.00000
  O2 O 0.17107 0.43617 0.69728 1.00000
  O3 O 0.12189 0.12189 0.50000 1.00000
  O4 O 0.23699 0.85462 0.49939 1.00000
  O5 O 0.85462 0.23699 0.50061 1.00000
  O6 O 0.43617 0.17107 0.30272 1.00000
  O7 O 0.18541 0.44608 0.32087 1.00000
  O8 O 0.82893 0.56383 0.19728 1.00000
  O9 O 0.55392 0.81459 0.17913 1.00000
  O10 O 0.14538 0.76301 0.00061 1.00000
  O11 O 0.87811 0.87811 0.00000 1.00000
  O12 O 0.76301 0.14538 0.99939 1.00000
  O13 O 0.81459 0.55392 0.82087 1.00000
  O14 O 0.56383 0.82893 0.80272 1.00000
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