ZrC

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1014307 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ZrC

MP-ID

mp-1014307

Elements

Sites

Density

6.5063

g/cm³

Volume

52.69

Å³

Cell a

3.3915

Cell b

3.3915

Cell c

5.2901

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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)

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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

Å³

c/a Ratio

1.5598

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

217.405

GPa

G_VRH

130.486

GPa

Young's Modulus E

326.197

GPa

Poisson Ratio ν

0.250

Pugh Ratio K/G

1.666

Vickers Hardness Est.

16.021

GPa

Ductility

Ductile

Anisotropy

0.392

Lame λ

130.414

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.722

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3920

Homogeneous Poisson ν

0.2500

Debye Temperature

626.6

Sound Velocity

4,971.7

m/s

Homogeneity

0.2500

Related Tasks

Related computation task IDs (5)

aaadnveu aaadwkrt aaadybaq aaaesfla aaafjbar

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

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