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IrC4

Traditional Materials TRA

MP-ID: mp-1079828 · Space group: P2_1/c (#14)

Basic Information

Formula
IrC4
MP-ID
mp-1079828
Elements
2
Sites
10
Density
9.1641
g/cm³
Volume
87.07
ų
Cell a
3.8213
Å
Cell b
4.1476
Å
Cell c
5.5729
Å
α Angle
80.33
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
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
21.74 4.0886 77.2 (0,1,0)
28.45 3.1370 100.0 (1,0,1)
32.60 2.7469 34.4 (0,0,2)
34.32 2.6128 72.8 (1,1,1)
36.20 2.4812 33.3 (0,1,2)
37.78 2.3810 72.3 (1,1,-1)
42.62 2.1211 20.2 (0,1,-2)
44.31 2.0443 18.3 (0,2,0)
47.59 1.9106 14.7 (2,0,0)
50.92 1.7932 24.3 (1,2,1)
51.01 1.7903 13.1 (0,2,2)
52.89 1.7310 20.3 (2,1,0)
55.66 1.6514 19.4 (1,0,3)
56.00 1.6422 14.5 (1,2,-1)
56.88 1.6188 17.0 (1,1,3)
58.88 1.5685 17.4 (2,0,2)
60.86 1.5221 8.8 (0,2,-2)
61.23 1.5138 13.9 (2,1,2)
63.91 1.4565 11.2 (1,1,-3)
65.78 1.4196 10.3 (2,1,-2)
67.05 1.3959 12.1 (2,2,0)
67.27 1.3918 11.5 (1,2,3)
68.29 1.3735 5.9 (0,1,4)
68.29 1.3734 5.1 (0,0,4)
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Energy Properties

Formation Energy/atom
0.97145
eV/atom
Energy/atom
-17.45821
eV/atom
Energy above Hull
0.9715
eV/atom
Uncorrected Energy
-8.1792
eV/atom
Volume/atom
8.71
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
0.0047
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.800
Element Family
N/A
Solute Fraction
0.200
Interstitial Fraction
0.800

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.524
Family
Binary Alloy
Matrix Element
C · 0.800

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079828
Reference Citation

The crystal structure and related material properties of IrC4 were obtained from the Materials Project database (MP-ID: mp-1079828, 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_IrC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82127600
_cell_length_b   4.14757100
_cell_length_c   5.57294010
_cell_angle_alpha   80.32973744
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrC4
_chemical_formula_sum   'Ir2 C8'
_cell_volume   87.07056558
_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
  Ir  Ir0  1  0.50000000  0.00000000  0.50000000  1.0
  Ir  Ir1  1  0.00000000  0.00000000  0.00000000  1.0
  C  C2  1  0.16938100  0.30784800  0.23505600  1.0
  C  C3  1  0.66938100  0.69215200  0.26494400  1.0
  C  C4  1  0.83061900  0.69215200  0.76494400  1.0
  C  C5  1  0.33061900  0.30784800  0.73505600  1.0
  C  C6  1  0.57986300  0.45191800  0.89187200  1.0
  C  C7  1  0.07986300  0.54808200  0.60812800  1.0
  C  C8  1  0.42013700  0.54808200  0.10812800  1.0
  C  C9  1  0.92013700  0.45191800  0.39187200  1.0
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