Basic Information
Formula
ZrC
MP-ID
mp-1014307
Elements
2
Sites
4
Density
6.5063
g/cm³
Volume
52.69
ų
Cell a
3.3915
Å
Cell b
3.3915
Å
Cell c
5.2901
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.43 | 2.9371 | 21.0 | (1,0,-1,0) |
| 33.89 | 2.6450 | 28.4 | (0,0,0,2) |
| 34.94 | 2.5679 | 50.0 | (1,-1,0,1) |
| 34.94 | 2.5679 | 100.0 | (1,0,-1,1) |
| 46.19 | 1.9655 | 10.7 | (1,-1,0,2) |
| 46.19 | 1.9655 | 21.5 | (1,0,-1,2) |
| 54.08 | 1.6957 | 22.0 | (2,-1,-1,0) |
| 54.08 | 1.6957 | 11.0 | (1,1,-2,0) |
| 61.32 | 1.5118 | 28.0 | (1,0,-1,3) |
| 63.33 | 1.4686 | 1.9 | (2,0,-2,0) |
| 65.37 | 1.4276 | 17.0 | (2,-1,-1,2) |
| 65.37 | 1.4276 | 8.5 | (1,1,-2,2) |
| 66.02 | 1.4150 | 7.4 | (2,-2,0,1) |
| 66.02 | 1.4150 | 14.8 | (2,0,-2,1) |
| 71.31 | 1.3225 | 4.6 | (0,0,0,4) |
| 73.80 | 1.2839 | 2.4 | (2,-2,0,2) |
| 73.80 | 1.2839 | 4.8 | (2,0,-2,2) |
| 79.48 | 1.2059 | 3.0 | (1,0,-1,4) |
| 86.18 | 1.1285 | 3.5 | (2,-2,0,3) |
| 86.18 | 1.1285 | 7.1 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
-0.84513
eV/atom
Energy/atom
-17.19365
eV/atom
Energy above Hull
0.1685
eV/atom
Uncorrected Energy
-9.5237
eV/atom
Volume/atom
13.17
ų
c/a Ratio
1.5598
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0010
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
217.405
GPa
GVRH
130.486
GPa
Young's Modulus E
326.197
GPa
Poisson Ratio ν
0.250
Pugh Ratio K/G
1.666
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.392
Lame λ
130.414
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.722
Family
Zr-based Alloy
Matrix Element
Zr · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1014307
Reference Citation
The crystal structure and related material properties of ZrC were obtained from the Materials Project database (MP-ID: mp-1014307, 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_ZrC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39147654
_cell_length_b 3.39147654
_cell_length_c 5.29005300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001060
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrC
_chemical_formula_sum 'Zr2 C2'
_cell_volume 52.69485865
_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
Zr Zr0 1 0.66666700 0.33333300 0.75000000 1.0
Zr Zr1 1 0.33333300 0.66666700 0.25000000 1.0
C C2 1 0.00000000 0.00000000 0.50000000 1.0
C C3 1 0.00000000 0.00000000 0.00000000 1.0
