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KFe

Traditional Materials TRA

MP-ID: mp-1097017 · Space group: C2/c (#15)

Basic Information

Formula
KFe
MP-ID
mp-1097017
Elements
2
Sites
4
Density
2.2927
g/cm³
Volume
137.53
ų
Cell a
5.9854
Å
Cell b
5.9854
Å
Cell c
4.4153
Å
α Angle
80.81
°
β Angle
80.81
°
γ Angle
114.50
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.82 5.2717 66.4 (1,0,0)
17.62 5.0338 30.2 (1,-1,0)
23.46 3.7915 15.9 (1,0,1)
27.59 3.2333 41.0 (1,-1,1)
28.86 3.0939 64.1 (1,1,0)
30.28 2.9516 7.9 (1,0,-1)
30.30 2.9500 100.0 (2,-1,0)
34.01 2.6359 11.6 (2,0,0)
34.56 2.5951 4.0 (2,-1,1)
35.33 2.5408 20.3 (2,0,1)
35.67 2.5169 2.5 (2,-2,0)
39.67 2.2721 2.7 (2,-1,-1)
41.94 2.1540 6.4 (1,0,2)
42.87 2.1093 20.1 (0,0,2)
43.72 2.0704 2.5 (2,1,1)
44.26 2.0464 18.2 (1,1,2)
44.86 2.0206 5.2 (2,1,0)
44.90 2.0189 9.6 (2,0,-1)
46.51 1.9525 2.4 (3,-1,0)
46.69 1.9454 4.6 (1,-1,2)
47.49 1.9147 2.3 (3,-2,0)
47.99 1.8958 4.3 (2,0,2)
49.46 1.8429 22.6 (2,-1,2)
50.48 1.8079 3.6 (1,0,-2)
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Energy Properties

Formation Energy/atom
1.02620
eV/atom
Energy/atom
-3.77449
eV/atom
Energy above Hull
1.0262
eV/atom
Uncorrected Energy
-3.7745
eV/atom
Volume/atom
34.38
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.7274
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.041650
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.344
Family
Fe-rich Alloy
Matrix Element
K · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1097017
Reference Citation

The crystal structure and related material properties of KFe were obtained from the Materials Project database (MP-ID: mp-1097017, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_KFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98539008
_cell_length_b   5.98539008
_cell_length_c   4.41527481
_cell_angle_alpha   80.81323271
_cell_angle_beta   80.81323271
_cell_angle_gamma   114.49583950
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe
_chemical_formula_sum   'K2 Fe2'
_cell_volume   137.52911997
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  K  K0  1  0.16357100  0.83642900  0.25000000  1.0
  K  K1  1  0.83642900  0.16357100  0.75000000  1.0
  Fe  Fe2  1  0.52312100  0.47687900  0.25000000  1.0
  Fe  Fe3  1  0.47687900  0.52312100  0.75000000  1.0
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