IrC2
传统材料 TRAMP-ID: mp-1009071 · Space group: I4/mmm (#139)
Basic Information
Formula
IrC2
MP-ID
mp-1009071
Elements
2
Sites
3
Density
11.3155
g/cm³
Volume
31.73
ų
Cell a
3.6260
Å
Cell b
3.6260
Å
Cell c
3.6260
Å
α Angle
123.51
°
β Angle
123.51
°
γ Angle
84.02
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.89 | 2.8947 | 100.0 | (1,0,0) |
| 33.25 | 2.6942 | 24.9 | (1,1,-1) |
| 37.05 | 2.4267 | 45.6 | (0,0,1) |
| 50.62 | 1.8031 | 31.0 | (1,1,0) |
| 53.39 | 1.7160 | 15.6 | (1,-1,1) |
| 57.95 | 1.5914 | 23.0 | (2,1,-1) |
| 62.97 | 1.4761 | 28.5 | (1,0,1) |
| 64.37 | 1.4473 | 15.2 | (2,0,0) |
| 69.82 | 1.3471 | 2.5 | (2,2,-2) |
| 78.89 | 1.2134 | 5.0 | (0,0,2) |
| 81.77 | 1.1778 | 6.7 | (2,2,-1) |
| 82.71 | 1.1668 | 16.9 | (2,1,0) |
| 87.09 | 1.1190 | 6.1 | (2,-1,1) |
| 88.34 | 1.1064 | 6.7 | (1,1,1) |
Energy Properties
Formation Energy/atom
1.45495
eV/atom
Energy/atom
-22.62966
eV/atom
Energy above Hull
1.4550
eV/atom
Uncorrected Energy
-7.6436
eV/atom
Volume/atom
10.58
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
C · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009071
Reference Citation
The crystal structure and related material properties of IrC2 were obtained from the Materials Project database (MP-ID: mp-1009071, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_IrC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62599656
_cell_length_b 3.62599656
_cell_length_c 3.62599656
_cell_angle_alpha 123.51052872
_cell_angle_beta 123.51052872
_cell_angle_gamma 84.02005070
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrC2
_chemical_formula_sum 'Ir1 C2'
_cell_volume 31.73275178
_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
Ir Ir0 1 0.00000000 0.00000000 0.00000000 1.0
C C1 1 0.62175100 0.62175100 0.00000000 1.0
C C2 1 0.37824900 0.37824900 0.00000000 1.0
