K(MoSe)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1104242 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

K(MoSe)3

MP-ID

mp-1104242

Elements

Sites

Density

5.6858

g/cm³

Volume

329.31

Å³

Cell a

9.2005

Cell b

9.2005

Cell c

4.4922

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/m

Point Group

6/m

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.10	7.9679	100.0	(1,0,-1,0)
22.32	3.9839	1.4	(2,0,-2,0)
27.76	3.2140	9.0	(2,-1,-1,1)
29.66	3.0116	8.3	(3,-1,-2,0)
29.66	3.0116	4.1	(2,1,-3,0)
29.98	2.9806	3.1	(2,0,-2,1)
33.75	2.6560	2.3	(3,0,-3,0)
35.90	2.5015	22.8	(3,-1,-2,1)
39.17	2.3001	3.7	(4,-2,-2,0)
39.41	2.2863	4.0	(3,0,-3,1)
40.15	2.2461	14.8	(0,0,0,2)
40.83	2.2099	5.3	(4,-1,-3,0)
40.83	2.2099	2.7	(3,1,-4,0)
41.78	2.1618	7.7	(1,0,-1,2)
44.24	2.0474	26.0	(4,-2,-2,1)
45.76	1.9829	23.4	(4,-1,-3,1)
49.89	1.8280	1.5	(5,-2,-3,0)
50.70	1.8005	5.3	(3,-1,-2,2)
53.42	1.7150	1.2	(3,0,-3,2)
54.17	1.6931	8.8	(5,-2,-3,1)
57.34	1.6070	1.6	(4,-2,-2,2)
58.60	1.5753	1.8	(4,-3,-1,2)
58.60	1.5753	3.5	(4,-1,-3,2)
61.77	1.5019	1.7	(5,0,-5,1)

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Energy Properties

Formation Energy/atom

-0.90676

eV/atom

Energy/atom

-7.21477

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.0047

eV/atom

Volume/atom

23.52

Å³

c/a Ratio

0.4883

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.512%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5667

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnhcq aaadredr aaaekpte aaaerhby aaafsoyc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1104242

Reference Citation

The crystal structure and related material properties of K(MoSe)3 were obtained from the Materials Project database (MP-ID: mp-1104242, 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

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Raw CIF Data

# generated using pymatgen
data_K(MoSe)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.20051092
_cell_length_b   9.20051093
_cell_length_c   4.49214842
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000467
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K(MoSe)3
_chemical_formula_sum   'K2 Mo6 Se6'
_cell_volume   329.31279067
_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  0.33333300  0.66666700  0.25000000  1.0
  K  K1  1  0.66666700  0.33333300  0.75000000  1.0
  Mo  Mo2  1  0.14856960  0.17819872  0.25000000  1.0
  Mo  Mo3  1  0.02962912  0.85143040  0.25000000  1.0
  Mo  Mo4  1  0.82180128  0.97037088  0.25000000  1.0
  Mo  Mo5  1  0.17819872  0.02962912  0.75000000  1.0
  Mo  Mo6  1  0.97037088  0.14856960  0.75000000  1.0
  Mo  Mo7  1  0.85143040  0.82180128  0.75000000  1.0
  Se  Se8  1  0.35661712  0.06018403  0.25000000  1.0
  Se  Se9  1  0.93981597  0.29643209  0.25000000  1.0
  Se  Se10  1  0.70356791  0.64338288  0.25000000  1.0
  Se  Se11  1  0.29643209  0.35661712  0.75000000  1.0
  Se  Se12  1  0.06018403  0.70356791  0.75000000  1.0
  Se  Se13  1  0.64338288  0.93981597  0.75000000  1.0

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