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K2SrYbBi2

High-Entropy Materials HEA

MP-ID: mp-3253937 · Space group: Pmc2_1 (#26)

Basic Information

Formula
K2SrYbBi2
MP-ID
mp-3253937
Elements
4
Sites
12
Density
5.3929
g/cm³
Volume
466.07
ų
Cell a
5.3221
Å
Cell b
8.5386
Å
Cell c
10.2561
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
8.62 10.2561 64.5 (0,0,1)
13.49 6.5621 51.5 (0,1,1)
16.66 5.3221 3.9 (1,0,0)
17.29 5.1280 9.7 (0,0,2)
18.78 4.7239 41.0 (1,0,1)
20.20 4.3962 36.5 (0,1,2)
20.81 4.2693 42.1 (0,2,0)
21.50 4.1335 49.8 (1,1,1)
26.29 3.3894 39.7 (1,1,2)
26.77 3.3302 11.0 (1,2,0)
27.18 3.2811 24.1 (0,2,2)
28.12 3.1738 27.9 (0,1,3)
28.17 3.1674 100.0 (1,2,1)
31.09 2.8764 83.8 (1,0,3)
32.05 2.7930 23.2 (1,2,2)
32.65 2.7426 19.6 (0,3,1)
32.86 2.7259 12.2 (1,1,3)
33.58 2.6686 5.7 (0,2,3)
33.68 2.6610 60.3 (2,0,0)
34.83 2.5758 5.5 (2,0,1)
35.00 2.5640 7.9 (0,0,4)
36.09 2.4886 36.8 (0,3,2)
36.43 2.4660 9.9 (2,1,1)
36.59 2.4557 2.6 (0,1,4)
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Energy Properties

Formation Energy/atom
-0.64407
eV/atom
Energy/atom
-30.76342
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.7634
eV/atom
Volume/atom
38.84
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

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
13.514%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5259
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
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3253937
Reference Citation

The crystal structure and related material properties of K2SrYbBi2 were obtained from the Materials Project database (MP-ID: mp-3253937, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_K2SrYbBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32206768
_cell_length_b   8.53863377
_cell_length_c   10.25607476
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2SrYbBi2
_chemical_formula_sum   'K4 Sr2 Yb2 Bi4'
_cell_volume   466.06872130
_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  0.02841849  0.41826797  1.0
  K  K1  1  0.00000000  0.33790371  0.34012871  1.0
  K  K2  1  0.50000000  0.52841849  0.58173203  1.0
  K  K3  1  0.00000000  0.83790371  0.65987129  1.0
  Sr  Sr4  1  0.00000000  0.49372176  0.94814296  1.0
  Sr  Sr5  1  0.00000000  0.99372176  0.05185704  1.0
  Yb  Yb6  1  0.50000000  0.15251617  0.81983944  1.0
  Yb  Yb7  1  0.50000000  0.65251617  0.18016056  1.0
  Bi  Bi8  1  0.00000000  0.25319583  0.68044778  1.0
  Bi  Bi9  1  0.50000000  0.27976404  0.11312091  1.0
  Bi  Bi10  1  0.00000000  0.75319583  0.31955222  1.0
  Bi  Bi11  1  0.50000000  0.77976404  0.88687909  1.0
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