K2BaYbBi2

High-Entropy Materials HEA

MP-ID: mp-3247531 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

K2BaYbBi2

MP-ID

mp-3247531

Elements

Sites

Density

5.4440

g/cm³

Volume

492.02

Å³

Cell a

5.4131

Cell b

8.8585

Cell c

10.2606

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
8.62	10.2606	73.4	(0,0,1)
13.20	6.7053	42.2	(0,1,1)
17.28	5.1303	4.5	(0,0,2)
18.53	4.7877	22.1	(1,0,1)
20.00	4.4395	29.6	(0,1,2)
20.05	4.4292	25.4	(0,2,0)
21.09	4.2119	43.3	(1,1,1)
25.96	3.4327	47.5	(1,1,2)
25.99	3.4280	7.9	(1,2,0)
26.59	3.3526	25.1	(0,2,2)
27.43	3.2513	100.0	(1,2,1)
27.96	3.1907	23.7	(0,1,3)
30.93	2.8914	72.3	(1,0,3)
31.39	2.8502	22.1	(1,2,2)
31.53	2.8377	24.5	(0,3,1)
32.58	2.7487	12.7	(1,1,3)
33.09	2.7071	2.9	(0,2,3)
33.10	2.7066	55.5	(2,0,0)
34.26	2.6171	6.4	(2,0,1)
34.98	2.5652	6.5	(0,0,4)
35.06	2.5592	31.7	(0,3,2)
35.73	2.5133	38.8	(1,3,1)
35.78	2.5098	8.1	(2,1,1)
36.47	2.4639	3.3	(0,1,4)

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Energy Properties

Formation Energy/atom

-0.65774

eV/atom

Energy/atom

-32.66941

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.6694

eV/atom

Volume/atom

41.00

Å³

c/a Ratio

1.8955

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.182%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5327

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcubb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247531

Reference Citation

The crystal structure and related material properties of K2BaYbBi2 were obtained from the Materials Project database (MP-ID: mp-3247531, 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_K2BaYbBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41313075
_cell_length_b   8.85848215
_cell_length_c   10.26061104
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaYbBi2
_chemical_formula_sum   'K4 Ba2 Yb2 Bi4'
_cell_volume   492.01807292
_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  0.50000000  0.02467468  0.41761296  1.0
  K  K1  1  0.00000000  0.34337612  0.34171212  1.0
  K  K2  1  0.50000000  0.52467468  0.58238704  1.0
  K  K3  1  0.00000000  0.84337612  0.65828788  1.0
  Ba  Ba4  1  0.00000000  0.99835331  0.05459312  1.0
  Ba  Ba5  1  0.00000000  0.49835331  0.94540688  1.0
  Yb  Yb6  1  0.50000000  0.14980522  0.81747131  1.0
  Yb  Yb7  1  0.50000000  0.64980522  0.18252869  1.0
  Bi  Bi8  1  0.00000000  0.24397612  0.67727126  1.0
  Bi  Bi9  1  0.50000000  0.28541455  0.11455028  1.0
  Bi  Bi10  1  0.00000000  0.74397612  0.32272874  1.0
  Bi  Bi11  1  0.50000000  0.78541455  0.88544972  1.0

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