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CrIr3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-12083 · Space group: Pm-3m (#221)

Basic Information

Formula
CrIr3
MP-ID
mp-12083
Elements
2
Sites
4
Density
18.8134
g/cm³
Volume
55.49
ų
Cell a
3.8142
Å
Cell b
3.8141
Å
Cell c
3.8141
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic 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 18)
2θd (Å)Ihkl
23.32 3.8142 4.9 (1,0,0)
23.32 3.8141 9.9 (0,1,0)
33.22 2.6970 8.3 (1,1,0)
33.22 2.6970 4.2 (0,1,1)
40.99 2.2021 100.0 (1,1,1)
47.69 1.9071 16.2 (2,0,0)
47.69 1.9071 32.4 (0,2,0)
53.74 1.7058 2.3 (2,1,0)
53.74 1.7057 2.3 (1,2,0)
53.74 1.7057 2.3 (0,2,1)
59.35 1.5571 1.7 (2,1,1)
59.35 1.5571 3.5 (1,2,1)
69.74 1.3485 20.9 (2,2,0)
69.74 1.3485 10.4 (0,2,2)
74.65 1.2714 1.8 (2,2,1)
84.19 1.1500 12.8 (3,1,1)
84.19 1.1500 25.5 (1,3,1)
88.88 1.1011 11.5 (2,2,2)
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Energy Properties

Formation Energy/atom
-0.25846
eV/atom
Energy/atom
-43.29631
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.2963
eV/atom
Volume/atom
13.87
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
1.4434
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.026010
μB/ų

Elastic Properties

KVRH
307.958
GPa
GVRH
214.386
GPa
Young's Modulus E
522.022
GPa
Poisson Ratio ν
0.217
Pugh Ratio K/G
1.436
Vickers Hardness Est.
27.251
GPa
Ductility
Ductile
Anisotropy
0.232
Lame λ
165.034
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Binary Alloy
Matrix Element
Ir · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2320
Homogeneous Poisson ν
0.2170
Debye Temperature
462.5
K
Sound Velocity
3,733.8
m/s
Homogeneity
0.2170

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-12083
Reference Citation

The crystal structure and related material properties of CrIr3 were obtained from the Materials Project database (MP-ID: mp-12083, 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_CrIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81417244
_cell_length_b   3.81411990
_cell_length_c   3.81411990
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrIr3
_chemical_formula_sum   'Cr1 Ir3'
_cell_volume   55.48671405
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir1  1  0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir2  1  0.50000000  0.50000000  -0.00000000  1.0
  Ir  Ir3  1  0.50000000  -0.00000000  0.50000000  1.0
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