K2BaYbSb2

High-Entropy Materials HEA

MP-ID: mp-3246580 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

K2BaYbSb2

MP-ID

mp-3246580

Elements

Sites

Density

4.4780

g/cm³

Volume

468.78

Å³

Cell a

5.3291

Cell b

8.7248

Cell c

10.0824

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

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
8.77	10.0824	97.3	(0,0,1)
13.42	6.5975	52.9	(0,1,1)
16.64	5.3291	1.2	(1,0,0)
17.59	5.0412	3.1	(0,0,2)
18.84	4.7114	7.5	(1,0,1)
20.35	4.3649	6.1	(0,1,2)
20.36	4.3624	12.3	(0,2,0)
21.43	4.1456	24.2	(1,1,1)
22.20	4.0037	2.6	(0,2,1)
24.30	3.6622	4.6	(1,0,2)
26.39	3.3768	72.2	(1,1,2)
26.40	3.3756	19.8	(1,2,0)
27.03	3.2988	30.5	(0,2,2)
27.87	3.2010	100.0	(1,2,1)
28.46	3.1362	26.2	(0,1,3)
31.47	2.8427	71.6	(1,0,3)
31.91	2.8049	23.7	(1,2,2)
32.03	2.7943	32.1	(0,3,1)
33.14	2.7029	10.6	(1,1,3)
33.64	2.6645	57.7	(2,0,0)
33.66	2.6623	7.4	(0,2,3)
34.83	2.5761	8.3	(2,0,1)
35.62	2.5206	4.5	(0,0,4)
35.64	2.5191	26.4	(0,3,2)

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Energy Properties

Formation Energy/atom

-0.77955

eV/atom

Energy/atom

-21.85923

eV/atom

Energy above Hull

0.1046

eV/atom

Uncorrected Energy

-21.8592

eV/atom

Volume/atom

39.06

Å³

c/a Ratio

1.8920

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

17.812%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5467

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)

aaahcsqm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246580

Reference Citation

The crystal structure and related material properties of K2BaYbSb2 were obtained from the Materials Project database (MP-ID: mp-3246580, 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_K2BaYbSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32905028
_cell_length_b   8.72479557
_cell_length_c   10.08236462
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaYbSb2
_chemical_formula_sum   'K4 Ba2 Yb2 Sb4'
_cell_volume   468.77827558
_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  0.02536731  0.41570444  1.0
  K  K1  1  0.00000000  0.34385506  0.34261658  1.0
  K  K2  1  0.50000000  0.52536731  0.58429556  1.0
  K  K3  1  0.00000000  0.84385506  0.65738342  1.0
  Ba  Ba4  1  0.00000000  0.99866494  0.05541037  1.0
  Ba  Ba5  1  0.00000000  0.49866494  0.94458963  1.0
  Yb  Yb6  1  0.50000000  0.14857009  0.81739745  1.0
  Yb  Yb7  1  0.50000000  0.64857009  0.18260255  1.0
  Sb  Sb8  1  0.00000000  0.24246526  0.67867889  1.0
  Sb  Sb9  1  0.50000000  0.28667734  0.11304079  1.0
  Sb  Sb10  1  0.00000000  0.74246526  0.32132111  1.0
  Sb  Sb11  1  0.50000000  0.78667734  0.88695921  1.0

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