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K2MnFeP2

Alexandria ALEX

Alex-ID: agm048299181 · Space group: Ibam (#72)

Basic Information

Formula
K2MnFeP2
Alex-ID
agm048299181
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
306.14
ų
Cell a
11.1077
Å
Cell b
11.1077
Å
Cell c
11.1077
Å
α angle
151.69
°
β angle
151.84
°
γ angle
40.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MnFeP2
K
4.00 · 33.3%
Mn
2.00 · 16.7%
Fe
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.4249
eV/atom
Corrected total energy
-66.4115
eV
Raw total energy
-66.4115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
9.6763
Total magnetisation
3.7553
μB

Additional Information

Prototype ID

ABC2D2_33_spg72

Decomposition

KMnP KFeP

Computed at

2024-09-21 20:35:04.311736

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: agm048299181).

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 agm048299181
data_agm048299181
_cell_length_a     11.10770
_cell_length_b     11.10770
_cell_length_c     11.10770
_cell_angle_alpha  151.68894
_cell_angle_beta   151.83891
_cell_angle_gamma  40.35828
_cell_volume       306.13577
_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 0.89438 0.14587 0.74851 1.00000
  K2 K 0.10562 0.85413 0.25149 1.00000
  K3 K 0.60264 0.35413 0.24851 1.00000
  K4 K 0.39736 0.64587 0.75149 1.00000
  Mn1 Mn 0.50000 0.75000 0.25000 1.00000
  Mn2 Mn 0.50000 0.25000 0.75000 1.00000
  Fe1 Fe 0.00000 0.75000 0.75000 1.00000
  Fe2 Fe 0.00000 0.25000 0.25000 1.00000
  P1 P 0.29599 0.05620 0.23979 1.00000
  P2 P 0.81641 0.55620 0.26021 1.00000
  P3 P 0.18359 0.44380 0.73979 1.00000
  P4 P 0.70401 0.94380 0.76021 1.00000
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