Navigation

HEAS Data Platform · Materials Science Database

MnCrIr6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3336454 · Space group: P4/mmm (#123)

Basic Information

Formula
MnCrIr6
MP-ID
mp-3336454
Elements
3
Sites
8
Density
18.8231
g/cm³
Volume
111.18
ų
Cell a
3.8157
Å
Cell b
3.8157
Å
Cell c
7.6358
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 18)
2θd (Å)Ihkl
23.30 3.8179 4.8 (0,0,2)
23.31 3.8157 9.7 (1,0,0)
33.19 2.6989 8.2 (1,0,2)
33.20 2.6981 4.1 (1,1,0)
40.96 2.2034 100.0 (1,1,2)
47.64 1.9090 16.2 (0,0,4)
47.67 1.9079 32.5 (2,0,0)
53.69 1.7072 2.3 (1,0,4)
53.71 1.7066 2.2 (2,0,2)
53.71 1.7065 2.3 (2,1,0)
59.30 1.5584 1.7 (1,1,4)
59.32 1.5579 3.4 (2,1,2)
69.68 1.3495 20.8 (2,0,4)
69.70 1.3491 10.4 (2,2,0)
74.60 1.2722 1.8 (2,1,4)
84.10 1.1510 12.7 (1,1,6)
84.14 1.1506 25.5 (3,1,2)
88.81 1.1017 11.4 (2,2,4)
Get direct link

Energy Properties

Formation Energy/atom
-0.27534
eV/atom
Energy/atom
-43.26444
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.2644
eV/atom
Volume/atom
13.90
ų
c/a Ratio
2.0011

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.8373
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.034520
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.750
Element Family
5d-TM
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
0.7964
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
2.756%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2591
smaller = more stable mixing
VEC
8.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.326
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM

Traditional Material Features

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

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3336454
Reference Citation

The crystal structure and related material properties of MnCrIr6 were obtained from the Materials Project database (MP-ID: mp-3336454, 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_MnCrIr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81572995
_cell_length_b   3.81572995
_cell_length_c   7.63581350
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCrIr6
_chemical_formula_sum   'Mn1 Cr1 Ir6'
_cell_volume   111.17587964
_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
  Mn  Mn0  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr1  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir2  1  0.50000000  0.50000000  0.00000000  1.0
  Ir  Ir3  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir4  1  0.50000000  0.00000000  0.24631335  1.0
  Ir  Ir5  1  0.50000000  0.00000000  0.75368665  1.0
  Ir  Ir6  1  0.00000000  0.50000000  0.24631335  1.0
  Ir  Ir7  1  0.00000000  0.50000000  0.75368665  1.0
Get direct link