KMn4O8

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1003316 · Space group: I4/m (#87)

Materials Project API

Basic Information

Formula

KMn4O8

MP-ID

mp-1003316

Elements

Sites

Density

4.6111

g/cm³

Volume

139.31

Å³

Cell a

7.0649

Cell b

7.0649

Cell c

7.0649

α Angle

92.44

β Angle

92.44

γ Angle

156.19

Space Group

I4/m

Point Group

4/m

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.81	6.9129	44.5	(1,-1,0)
12.81	6.9129	44.5	(0,0,1)
18.15	4.8882	56.1	(1,-1,-1)
18.15	4.8881	56.1	(1,-1,1)
25.78	3.4565	17.3	(2,-2,0)
25.78	3.4564	17.3	(0,0,2)
28.88	3.0916	100.0	(2,-2,-1)
28.88	3.0915	42.6	(1,-1,-2)
28.88	3.0915	42.6	(2,-2,1)
28.88	3.0915	100.0	(1,-1,2)
32.04	2.7936	2.7	(0,1,0)
32.04	2.7936	2.7	(1,0,0)
32.04	2.7936	2.7	(1,0,-1)
32.04	2.7936	2.7	(0,1,-1)
36.77	2.4441	21.1	(2,-2,-2)
36.77	2.4441	21.1	(2,-2,2)
37.07	2.4255	31.4	(1,-2,0)
37.07	2.4255	20.4	(0,1,1)
37.07	2.4255	31.4	(2,-1,-1)
37.07	2.4255	20.4	(2,-1,0)
37.07	2.4255	51.8	(1,0,1)
37.07	2.4255	20.4	(1,0,-2)
37.07	2.4255	31.4	(0,1,-2)
39.09	2.3043	7.5	(3,-3,0)

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Energy Properties

Formation Energy/atom

-1.93567

eV/atom

Energy/atom

-7.88668

eV/atom

Energy above Hull

0.0078

eV/atom

Uncorrected Energy

-10.7862

eV/atom

Volume/atom

10.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.093320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.234%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0069

smaller = more stable mixing

VEC

4.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadqdvg aaadulvz aaaepmdn aaafayju aaagbdcu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1003316

Reference Citation

The crystal structure and related material properties of KMn4O8 were obtained from the Materials Project database (MP-ID: mp-1003316, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_KMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06489525
_cell_length_b   7.06489685
_cell_length_c   7.06485700
_cell_angle_alpha   92.43927084
_cell_angle_beta   92.43987567
_cell_angle_gamma   156.18696988
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMn4O8
_chemical_formula_sum   'K1 Mn4 O8'
_cell_volume   139.31107612
_cell_formula_units_Z   1
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  0.50000226  0.50000025  0.00000225  1.0
  Mn  Mn1  1  0.34926712  0.83349489  0.18276287  1.0
  Mn  Mn2  1  0.83349189  0.65073155  0.48422243  1.0
  Mn  Mn3  1  0.16651114  0.34926649  0.51577901  1.0
  Mn  Mn4  1  0.65072569  0.16650670  0.81723242  1.0
  O  O5  1  0.16542858  0.54265267  0.70808117  1.0
  O  O6  1  0.54264288  0.83457186  0.37721564  1.0
  O  O7  1  0.45735737  0.16542566  0.62278274  1.0
  O  O8  1  0.83456975  0.45735674  0.29192717  1.0
  O  O9  1  0.84682377  0.20116784  0.04799237  1.0
  O  O10  1  0.20116879  0.15316910  0.35433664  1.0
  O  O11  1  0.15317437  0.79882831  0.95200041  1.0
  O  O12  1  0.79883538  0.84682698  0.64566388  1.0

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