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KMgFe(PO4)2

Alexandria ALEX

Alex-ID: agm005248673 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
KMgFe(PO4)2
Alex-ID
agm005248673
Elements
5
Sites
26
Space group
Cc (#9)
Crystal system
monoclinic
Volume
427.61
ų
Cell a
9.8733
Å
Cell b
9.8733
Å
Cell c
9.5206
Å
α angle
61.35
°
β angle
61.35
°
γ angle
32.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgFe(PO4)2
K
2.00 · 7.7%
Mg
2.00 · 7.7%
Fe
2.00 · 7.7%
P
4.00 · 15.4%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-2.7005
eV/atom
Corrected total energy
-193.5022
eV
Raw total energy
-176.7995
eV

Electronic Structure

Indirect band gap
2.2545
eV
Direct band gap
2.2565
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0430
μB

Additional Information

Prototype ID

ABCD2E8_23_spg9

Decomposition

KMgFe(PO4)2

Computed at

2023-05-10 20:55:34.077490

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: agm005248673).

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 agm005248673
data_agm005248673
_cell_length_a     9.87335
_cell_length_b     9.87335
_cell_length_c     9.52060
_cell_angle_alpha  61.34673
_cell_angle_beta   61.34673
_cell_angle_gamma  32.11683
_cell_volume       427.60537
_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 0.25890 0.75821 0.24066 1.00000
  K2 K 0.75821 0.25890 0.74066 1.00000
  Mg1 Mg 0.96074 0.33855 0.26404 1.00000
  Mg2 Mg 0.33855 0.96074 0.76404 1.00000
  Fe1 Fe 0.64343 0.04732 0.24042 1.00000
  Fe2 Fe 0.04732 0.64343 0.74042 1.00000
  P1 P 0.44645 0.82860 0.44598 1.00000
  P2 P 0.15498 0.55979 0.05913 1.00000
  P3 P 0.55979 0.15498 0.55913 1.00000
  P4 P 0.82860 0.44645 0.94598 1.00000
  O1 O 0.53259 0.93528 0.35618 1.00000
  O2 O 0.06080 0.47122 0.14762 1.00000
  O3 O 0.47122 0.06080 0.64762 1.00000
  O4 O 0.93528 0.53259 0.85618 1.00000
  O5 O 0.86893 0.33892 0.12387 1.00000
  O6 O 0.64655 0.14133 0.37363 1.00000
  O7 O 0.14133 0.64655 0.87363 1.00000
  O8 O 0.33892 0.86893 0.62387 1.00000
  O9 O 0.99080 0.79341 0.12728 1.00000
  O10 O 0.23952 0.97869 0.35950 1.00000
  O11 O 0.97869 0.23952 0.85950 1.00000
  O12 O 0.79341 0.99080 0.62728 1.00000
  O13 O 0.34048 0.44253 0.57463 1.00000
  O14 O 0.53951 0.68247 0.93707 1.00000
  O15 O 0.68247 0.53951 0.43707 1.00000
  O16 O 0.44253 0.34048 0.07463 1.00000
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