K2SrYbSb2

High-Entropy Materials HEA

MP-ID: mp-3252384 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

K2SrYbSb2

MP-ID

mp-3252384

Elements

Sites

Density

4.3579

g/cm³

Volume

443.82

Å³

Cell a

5.2287

Cell b

8.4002

Cell c

10.1047

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
8.75	10.1047	84.0	(0,0,1)
13.71	6.4596	69.7	(0,1,1)
16.96	5.2287	6.9	(1,0,0)
17.55	5.0523	8.6	(0,0,2)
19.11	4.6438	22.4	(1,0,1)
20.51	4.3296	10.4	(0,1,2)
21.15	4.2001	24.9	(0,2,0)
21.87	4.0641	24.5	(1,1,1)
22.93	3.8784	1.4	(0,2,1)
24.50	3.6333	1.3	(1,0,2)
26.73	3.3347	64.7	(1,1,2)
27.23	3.2745	26.9	(1,2,0)
27.62	3.2298	30.0	(0,2,2)
28.55	3.1263	28.1	(0,1,3)
28.66	3.1150	100.0	(1,2,1)
31.60	2.8316	87.1	(1,0,3)
32.59	2.7478	24.2	(1,2,2)
33.20	2.6984	28.0	(0,3,1)
33.39	2.6832	10.1	(1,1,3)
34.12	2.6277	12.5	(0,2,3)
34.30	2.6143	63.6	(2,0,0)
35.47	2.5310	6.9	(2,0,1)
35.54	2.5262	5.9	(0,0,4)
36.69	2.4491	31.1	(0,3,2)

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Energy Properties

Formation Energy/atom

-0.77123

eV/atom

Energy/atom

-19.95860

eV/atom

Energy above Hull

0.1141

eV/atom

Uncorrected Energy

-19.9586

eV/atom

Volume/atom

36.98

Å³

c/a Ratio

1.9326

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

17.129%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5398

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)

aaahdbfs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252384

Reference Citation

The crystal structure and related material properties of K2SrYbSb2 were obtained from the Materials Project database (MP-ID: mp-3252384, 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_K2SrYbSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22866252
_cell_length_b   8.40020191
_cell_length_c   10.10468997
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2SrYbSb2
_chemical_formula_sum   'K4 Sr2 Yb2 Sb4'
_cell_volume   443.81638289
_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  0.02828672  0.41725054  1.0
  K  K1  1  0.00000000  0.33807899  0.34041525  1.0
  K  K2  1  0.50000000  0.52828672  0.58274946  1.0
  K  K3  1  0.00000000  0.83807899  0.65958475  1.0
  Sr  Sr4  1  0.00000000  0.49322438  0.94738962  1.0
  Sr  Sr5  1  0.00000000  0.99322438  0.05261038  1.0
  Yb  Yb6  1  0.50000000  0.15187357  0.81989669  1.0
  Yb  Yb7  1  0.50000000  0.65187357  0.18010331  1.0
  Sb  Sb8  1  0.00000000  0.25418476  0.68182852  1.0
  Sb  Sb9  1  0.50000000  0.27987159  0.11134248  1.0
  Sb  Sb10  1  0.00000000  0.75418476  0.31817148  1.0
  Sb  Sb11  1  0.50000000  0.77987159  0.88865752  1.0

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