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Ca6IrAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3254749 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Ca6IrAu
MP-ID
mp-3254749
Elements
3
Sites
16
Density
4.2355
g/cm³
Volume
493.71
ų
Cell a
6.6277
Å
Cell b
7.8110
Å
Cell c
9.5367
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmn2_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
16.29 5.4425 14.8 (1,0,1)
17.55 5.0536 73.2 (1,1,0)
18.61 4.7684 62.6 (0,0,2)
19.88 4.4654 100.0 (1,1,1)
24.63 3.6142 42.1 (0,2,1)
25.69 3.4682 29.3 (1,1,2)
26.90 3.3139 11.3 (2,0,0)
28.12 3.1731 5.9 (1,2,1)
29.57 3.0214 6.3 (0,2,2)
30.77 2.9056 41.9 (2,1,1)
31.21 2.8663 2.3 (1,0,3)
32.57 2.7492 26.1 (1,2,2)
32.91 2.7212 31.3 (2,0,2)
33.30 2.6908 59.3 (1,1,3)
34.91 2.5698 21.4 (2,1,2)
36.44 2.4654 43.9 (0,2,3)
36.80 2.4425 45.5 (2,2,1)
37.10 2.4234 27.2 (1,3,0)
37.73 2.3842 18.2 (0,0,4)
38.32 2.3487 30.0 (1,3,1)
41.00 2.2011 7.4 (2,1,3)
41.81 2.1604 15.1 (1,3,2)
41.90 2.1563 11.3 (1,1,4)
41.98 2.1523 9.6 (3,0,1)
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Energy Properties

Formation Energy/atom
-0.42395
eV/atom
Energy/atom
-18.57071
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.5707
eV/atom
Volume/atom
30.86
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
0.8774
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001780
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
0.2328
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.550%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5993
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-35.352
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.664
Family
Ca-rich Multi-Component
Matrix Element
Ca · 0.750

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3254749
Reference Citation

The crystal structure and related material properties of Ca6IrAu were obtained from the Materials Project database (MP-ID: mp-3254749, 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_Ca6IrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62772184
_cell_length_b   7.81103312
_cell_length_c   9.53672965
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca6IrAu
_chemical_formula_sum   'Ca12 Ir2 Au2'
_cell_volume   493.71034060
_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
  Ca  Ca0  1  0.65372629  0.15617920  0.43203705  1.0
  Ca  Ca1  1  0.15372629  0.34382080  0.56796295  1.0
  Ca  Ca2  1  0.83511307  0.68184591  0.06297220  1.0
  Ca  Ca3  1  0.33511307  0.81815409  0.93702780  1.0
  Ca  Ca4  1  0.15311471  0.03545208  0.25000000  1.0
  Ca  Ca5  1  0.65311471  0.46454792  0.75000000  1.0
  Ca  Ca6  1  0.37441969  0.54329484  0.25000000  1.0
  Ca  Ca7  1  0.87441969  0.95670516  0.75000000  1.0
  Ca  Ca8  1  0.65372629  0.15617920  0.06796295  1.0
  Ca  Ca9  1  0.15372629  0.34382080  0.93203705  1.0
  Ca  Ca10  1  0.83511307  0.68184591  0.43702780  1.0
  Ca  Ca11  1  0.33511307  0.81815409  0.56297220  1.0
  Ir  Ir12  1  0.04466857  0.62846750  0.75000000  1.0
  Ir  Ir13  1  0.54466857  0.87153250  0.25000000  1.0
  Au  Au14  1  0.45011731  0.12119820  0.75000000  1.0
  Au  Au15  1  0.95011731  0.37880180  0.25000000  1.0
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