K(GeSe2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-639900 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

K(GeSe2)2

MP-ID

mp-639900

Elements

Sites

Density

3.8007

g/cm³

Volume

1,748.38

Å³

Cell a

12.5677

Cell b

7.8586

Cell c

17.7888

α Angle

84.35

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
8.63	10.2478	1.6	(1,0,1)
11.31	7.8204	3.3	(0,1,0)
12.23	7.2366	17.3	(1,0,2)
13.33	6.6399	54.2	(1,1,0)
14.09	6.2839	46.6	(2,0,0)
14.36	6.1697	12.8	(0,1,2)
14.96	5.9218	1.1	(2,0,1)
15.84	5.5937	13.9	(0,1,-2)
16.60	5.3414	16.2	(1,0,3)
17.31	5.1239	2.2	(2,0,2)
17.35	5.1104	3.0	(1,1,-2)
18.49	4.7977	3.8	(2,1,1)
20.65	4.3016	1.1	(2,0,3)
21.27	4.1781	14.9	(2,1,-2)
22.74	3.9102	2.4	(0,2,0)
22.87	3.8887	3.3	(2,1,3)
23.20	3.8334	1.6	(1,1,4)
23.49	3.7865	2.6	(3,0,2)
23.89	3.7247	2.7	(1,2,1)
23.96	3.7145	12.8	(0,2,2)
24.06	3.6987	1.1	(0,1,-4)
24.32	3.6597	1.2	(2,1,-3)
24.39	3.6490	1.5	(3,1,1)
24.83	3.5859	19.3	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.75123

eV/atom

Energy/atom

-4.23138

eV/atom

Energy above Hull

0.0500

eV/atom

Uncorrected Energy

-3.9617

eV/atom

Volume/atom

31.22

Å³

c/a Ratio

1.4154

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

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

Se · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.978%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5914

smaller = more stable mixing

VEC

3.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacaarj aaaceucb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-639900

Reference Citation

The crystal structure and related material properties of K(GeSe2)2 were obtained from the Materials Project database (MP-ID: mp-639900, 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_K(GeSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.56772200
_cell_length_b   7.85861200
_cell_length_c   17.78883009
_cell_angle_alpha   84.34995001
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K(GeSe2)2
_chemical_formula_sum   'K8 Ge16 Se32'
_cell_volume   1748.37568708
_cell_formula_units_Z   8
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  0.94099100  0.76181300  0.33149300  1.0
  K  K1  1  0.88850700  0.74775500  0.95303300  1.0
  K  K2  1  0.05900900  0.23818700  0.66850700  1.0
  K  K3  1  0.61149300  0.74775500  0.45303300  1.0
  K  K4  1  0.38850700  0.25224500  0.54696700  1.0
  K  K5  1  0.55900900  0.76181300  0.83149300  1.0
  K  K6  1  0.44099100  0.23818700  0.16850700  1.0
  K  K7  1  0.11149300  0.25224500  0.04696700  1.0
  Ge  Ge8  1  0.68235100  0.27841400  0.98696900  1.0
  Ge  Ge9  1  0.73745900  0.52954300  0.64731000  1.0
  Ge  Ge10  1  0.29251000  0.74503000  0.67726000  1.0
  Ge  Ge11  1  0.74145100  0.02271300  0.65580600  1.0
  Ge  Ge12  1  0.25854900  0.97728700  0.34419400  1.0
  Ge  Ge13  1  0.23745900  0.47045700  0.85269000  1.0
  Ge  Ge14  1  0.76254100  0.52954300  0.14731000  1.0
  Ge  Ge15  1  0.75854900  0.02271300  0.15580600  1.0
  Ge  Ge16  1  0.26254100  0.47045700  0.35269000  1.0
  Ge  Ge17  1  0.81764900  0.27841400  0.48696900  1.0
  Ge  Ge18  1  0.70749000  0.25497000  0.32274000  1.0
  Ge  Ge19  1  0.79251000  0.25497000  0.82274000  1.0
  Ge  Ge20  1  0.24145100  0.97728700  0.84419400  1.0
  Ge  Ge21  1  0.18235100  0.72158600  0.51303100  1.0
  Ge  Ge22  1  0.20749000  0.74503000  0.17726000  1.0
  Ge  Ge23  1  0.31764900  0.72158600  0.01303100  1.0
  Se  Se24  1  0.11399300  0.24055100  0.85543700  1.0
  Se  Se25  1  0.66089100  0.97764400  0.28678600  1.0
  Se  Se26  1  0.87966800  0.29581800  0.15636700  1.0
  Se  Se27  1  0.61399300  0.75944900  0.64456300  1.0
  Se  Se28  1  0.89652300  0.03446200  0.55537200  1.0
  Se  Se29  1  0.39652300  0.96553800  0.94462800  1.0
  Se  Se30  1  0.36974200  0.74667400  0.55008500  1.0
  Se  Se31  1  0.39299800  0.70604300  0.13972700  1.0
  Se  Se32  1  0.83910900  0.97764400  0.78678600  1.0
  Se  Se33  1  0.89299800  0.29395700  0.36027300  1.0
  Se  Se34  1  0.13109800  0.49174800  0.25023200  1.0
  Se  Se35  1  0.86890200  0.50825200  0.74976800  1.0
  Se  Se36  1  0.86974200  0.25332600  0.94991500  1.0
  Se  Se37  1  0.10700200  0.70604300  0.63972700  1.0
  Se  Se38  1  0.63109800  0.50825200  0.24976800  1.0
  Se  Se39  1  0.38600700  0.24055100  0.35543700  1.0
  Se  Se40  1  0.13025800  0.74667400  0.05008500  1.0
  Se  Se41  1  0.36890200  0.49174800  0.75023200  1.0
  Se  Se42  1  0.16089100  0.02235600  0.21321400  1.0
  Se  Se43  1  0.84840500  0.56115800  0.53228300  1.0
  Se  Se44  1  0.34840500  0.43884200  0.96771700  1.0
  Se  Se45  1  0.60347700  0.03446200  0.05537200  1.0
  Se  Se46  1  0.65159500  0.56115800  0.03228300  1.0
  Se  Se47  1  0.88600700  0.75944900  0.14456300  1.0
  Se  Se48  1  0.37966800  0.70418200  0.34363300  1.0
  Se  Se49  1  0.15159500  0.43884200  0.46771700  1.0
  Se  Se50  1  0.12033200  0.70418200  0.84363300  1.0
  Se  Se51  1  0.63025800  0.25332600  0.44991500  1.0
  Se  Se52  1  0.10347700  0.96553800  0.44462800  1.0
  Se  Se53  1  0.62033200  0.29581800  0.65636700  1.0
  Se  Se54  1  0.60700200  0.29395700  0.86027300  1.0
  Se  Se55  1  0.33910900  0.02235600  0.71321400  1.0

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