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KAc(BIr)4

High-Entropy Materials HEA

MP-ID: mp-3253763 · Space group: F222 (#22)

Basic Information

Formula
KAc(BIr)4
MP-ID
mp-3253763
Elements
4
Sites
10
Density
11.4677
g/cm³
Volume
156.13
ų
Cell a
7.1814
Å
Cell b
6.1998
Å
Cell c
5.6369
Å
α Angle
74.53
°
β Angle
56.31
°
γ Angle
49.16
°
Space Group
F222
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.43 5.3961 7.8 (1,1,0)
18.73 4.7386 6.8 (1,0,1)
19.15 4.6353 43.4 (1,0,0)
25.01 3.5606 7.2 (2,1,1)
29.25 3.0529 2.4 (0,1,1)
30.34 2.9459 100.0 (2,1,0)
32.99 2.7155 8.8 (2,0,1)
33.21 2.6980 10.9 (2,2,0)
33.73 2.6571 5.6 (1,0,-1)
34.96 2.5664 93.0 (1,-1,0)
37.98 2.3693 37.7 (2,0,2)
38.39 2.3446 2.5 (3,2,1)
38.86 2.3176 2.0 (2,0,0)
38.86 2.3176 2.0 (0,2,0)
40.79 2.2124 50.2 (3,1,1)
41.63 2.1694 1.7 (3,1,2)
45.59 1.9897 10.5 (3,2,0)
45.59 1.9897 10.5 (3,3,1)
46.40 1.9569 4.5 (1,-1,-1)
48.64 1.8718 1.2 (2,-1,1)
48.99 1.8595 18.4 (3,1,0)
51.17 1.7853 3.5 (3,0,2)
51.32 1.7803 7.9 (4,2,2)
51.69 1.7684 2.2 (3,0,1)
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Energy Properties

Formation Energy/atom
-0.59411
eV/atom
Energy/atom
-31.94197
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.9420
eV/atom
Volume/atom
15.61
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
0.0000
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
B · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1936
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.9232
J/mol·K
Ω Parameter
2.1507
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
32.901%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4736
smaller = more stable mixing
VEC
5.100
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.156
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3253763
Reference Citation

The crystal structure and related material properties of KAc(BIr)4 were obtained from the Materials Project database (MP-ID: mp-3253763, 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_KAc(BIr)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18136712
_cell_length_b   6.19981696
_cell_length_c   5.63694002
_cell_angle_alpha   74.53240763
_cell_angle_beta   56.31008528
_cell_angle_gamma   49.15751405
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAc(BIr)4
_chemical_formula_sum   'K1 Ac1 B4 Ir4'
_cell_volume   156.12650388
_cell_formula_units_Z   1
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  0.75000000  0.75000000  0.75000000  1.0
  Ac  Ac1  1  0.50000000  0.50000000  0.50000000  1.0
  B  B2  1  0.17048409  0.82951591  0.17048409  1.0
  B  B3  1  0.07665894  0.42334106  0.07665894  1.0
  B  B4  1  0.82951591  0.17048409  0.82951591  1.0
  B  B5  1  0.42334106  0.07665894  0.42334106  1.0
  Ir  Ir6  1  0.86744472  0.86744472  0.13255528  1.0
  Ir  Ir7  1  0.13255528  0.13255528  0.86744472  1.0
  Ir  Ir8  1  0.38009066  0.38009066  0.11990934  1.0
  Ir  Ir9  1  0.11990934  0.11990934  0.38009066  1.0
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