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K2MgNb2P2(CO7)2

Alexandria ALEX

Alex-ID: agm005287904 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
K2MgNb2P2(CO7)2
Alex-ID
agm005287904
Elements
6
Sites
23
Space group
P1 (#1)
Crystal system
triclinic
Volume
350.39
ų
Cell a
5.2037
Å
Cell b
6.7183
Å
Cell c
10.1675
Å
α angle
88.89
°
β angle
85.12
°
γ angle
81.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MgNb2P2(CO7)2
K
2.00 · 8.7%
Mg
1.00 · 4.3%
Nb
2.00 · 8.7%
P
2.00 · 8.7%
C
2.00 · 8.7%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.2818
eV/atom
Formation energy
-2.3749
eV/atom
Corrected total energy
-177.2439
eV
Raw total energy
-167.4118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0560
eV
DOS at Fermi level
6.6685
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D2E2F14_0_spg1

Decomposition

MgCO3 KNb2PO8 K3NbP2O9 K2MgNb(PO4)3 C CO2

Computed at

2023-05-09 13:16:05.471865

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: agm005287904).

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 agm005287904
data_agm005287904
_cell_length_a     5.20371
_cell_length_b     6.71832
_cell_length_c     10.16751
_cell_angle_alpha  88.88662
_cell_angle_beta   85.12493
_cell_angle_gamma  81.62911
_cell_volume       350.38945
_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 0.67290 0.52677 0.79617 1.00000
  K2 K 0.22556 0.16764 0.21860 1.00000
  Mg1 Mg 0.85485 0.99343 0.82696 1.00000
  Nb1 Nb 0.19481 0.21644 0.63693 1.00000
  Nb2 Nb 0.76833 0.73954 0.34707 1.00000
  P1 P 0.23720 0.71850 0.58110 1.00000
  P2 P 0.69314 0.25287 0.42330 1.00000
  C1 C 0.32980 0.19724 0.88521 1.00000
  C2 C 0.77136 0.78705 0.09274 1.00000
  O1 O 0.76969 0.80932 0.96561 1.00000
  O2 O 0.08006 0.20018 0.86244 1.00000
  O3 O 0.49724 0.12973 0.78171 1.00000
  O4 O 0.11170 0.90169 0.67360 1.00000
  O5 O 0.21624 0.52906 0.67110 1.00000
  O6 O 0.82878 0.26114 0.55282 1.00000
  O7 O 0.52334 0.74223 0.54072 1.00000
  O8 O 0.39452 0.26558 0.45000 1.00000
  O9 O 0.08355 0.71203 0.45988 1.00000
  O10 O 0.79387 0.05609 0.34552 1.00000
  O11 O 0.75652 0.43289 0.33215 1.00000
  O12 O 0.55633 0.81701 0.17093 1.00000
  O13 O 0.98328 0.73298 0.15021 1.00000
  O14 O 0.40695 0.26282 0.98521 1.00000
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