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Cr2B2Ir

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-569911 · Space group: Cmcm (#63)

Basic Information

Formula
Cr2B2Ir
MP-ID
mp-569911
Elements
3
Sites
20
Density
10.7518
g/cm³
Volume
196.35
ų
Cell a
5.2496
Å
Cell b
5.2496
Å
Cell c
13.4629
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
148.05
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
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
13.15 6.7315 50.4 (0,0,2)
17.57 5.0469 76.6 (1,-1,0)
18.78 4.7257 32.9 (1,-1,1)
22.01 4.0380 13.5 (1,-1,2)
26.48 3.3657 12.3 (0,0,4)
26.58 3.3536 36.3 (1,-1,3)
31.96 2.8002 24.9 (1,-1,4)
32.22 2.7782 59.3 (1,0,0)
32.92 2.7208 29.4 (1,0,1)
34.94 2.5680 35.3 (1,0,2)
35.58 2.5234 4.6 (2,-2,0)
36.22 2.4802 26.5 (2,-2,1)
38.08 2.3629 4.5 (2,-2,2)
38.10 2.3622 26.8 (1,0,3)
40.19 2.2438 64.8 (0,0,6)
41.03 2.1995 100.0 (2,-2,3)
41.18 2.1922 21.1 (2,-1,0)
41.75 2.1637 11.7 (2,-1,1)
42.18 2.1426 59.3 (1,0,4)
43.41 2.0844 42.4 (2,-1,2)
44.17 2.0503 22.8 (1,-1,6)
44.89 2.0190 1.1 (2,-2,4)
46.08 1.9697 89.1 (2,-1,3)
47.00 1.9335 24.5 (1,0,5)
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Energy Properties

Formation Energy/atom
-0.30035
eV/atom
Energy/atom
-19.74010
eV/atom
Energy above Hull
0.0604
eV/atom
Uncorrected Energy
-8.6791
eV/atom
Volume/atom
9.82
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.7888
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.024390
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.4586
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.601%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2202
smaller = more stable mixing
VEC
5.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-45.121
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.593
Family
Cr-rich Multi-Component
Matrix Element
Cr · 0.400

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-569911
Reference Citation

The crystal structure and related material properties of Cr2B2Ir were obtained from the Materials Project database (MP-ID: mp-569911, 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_Cr2B2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24962440
_cell_length_b   5.24962440
_cell_length_c   13.46289800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   148.04787936
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2B2Ir
_chemical_formula_sum   'Cr8 B8 Ir4'
_cell_volume   196.34660346
_cell_formula_units_Z   4
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
  Cr  Cr0  1  0.82528300  0.17471700  0.94150800  1.0
  Cr  Cr1  1  0.00161800  0.99838200  0.75000000  1.0
  Cr  Cr2  1  0.99838200  0.00161800  0.25000000  1.0
  Cr  Cr3  1  0.26876400  0.73123600  0.25000000  1.0
  Cr  Cr4  1  0.73123600  0.26876400  0.75000000  1.0
  Cr  Cr5  1  0.17471700  0.82528300  0.05849200  1.0
  Cr  Cr6  1  0.17471700  0.82528300  0.44150800  1.0
  Cr  Cr7  1  0.82528300  0.17471700  0.55849200  1.0
  B  B8  1  0.79813100  0.20186900  0.36972000  1.0
  B  B9  1  0.79813100  0.20186900  0.13028000  1.0
  B  B10  1  0.20186900  0.79813100  0.63028000  1.0
  B  B11  1  0.63517500  0.36482500  0.31832700  1.0
  B  B12  1  0.36482500  0.63517500  0.68167300  1.0
  B  B13  1  0.63517500  0.36482500  0.18167300  1.0
  B  B14  1  0.20186900  0.79813100  0.86972000  1.0
  B  B15  1  0.36482500  0.63517500  0.81832700  1.0
  Ir  Ir16  1  0.44385400  0.55614600  0.41100400  1.0
  Ir  Ir17  1  0.44385400  0.55614600  0.08899600  1.0
  Ir  Ir18  1  0.55614600  0.44385400  0.91100400  1.0
  Ir  Ir19  1  0.55614600  0.44385400  0.58899600  1.0
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