ZrC

Elasticity Data ELA

MP-ID: mp-1009894 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ZrC

MP-ID

mp-1009894

Elements

Sites

Density

5.1506

g/cm³

Volume

33.28

Å³

Cell a

3.6106

Cell b

3.6106

Cell c

3.6106

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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 8)

2θ	d (Å)	I	hkl
30.32	2.9480	100.0	(1,1,1)
35.15	2.5531	38.7	(1,1,0)
50.56	1.8053	40.9	(2,1,1)
60.10	1.5396	40.2	(2,2,1)
63.07	1.4740	9.5	(2,2,2)
74.30	1.2765	6.1	(2,2,0)
82.31	1.1714	15.9	(3,2,2)
84.94	1.1418	12.3	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.40040

eV/atom

Energy/atom

-16.74891

eV/atom

Energy above Hull

0.6133

eV/atom

Uncorrected Energy

-9.0790

eV/atom

Volume/atom

16.64

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.480

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

145.849

GPa

G_VRH

37.043

GPa

Young's Modulus E

102.455

GPa

Poisson Ratio ν

0.383

Pugh Ratio K/G

3.937

Vickers Hardness Est.

0.329

GPa

Ductility

Brittle

Anisotropy

0.948

Lame λ

121.154

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9480

Homogeneous Poisson ν

0.3830

Debye Temperature

353.1

Sound Velocity

3,028.7

m/s

Homogeneity

0.3830

Related Tasks

Related computation task IDs (6)

aaaciirh aaaclmby aaadrivu aaadxxoc aaaeohes aaafbora

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1009894

Reference Citation

The crystal structure and related material properties of ZrC were obtained from the Materials Project database (MP-ID: mp-1009894, 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   3.61059470
_cell_length_b   3.61059470
_cell_length_c   3.61059470
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrC
_chemical_formula_sum   'Zr1 C1'
_cell_volume   33.28290496
_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
  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0
  C  C1  1  0.25000000  0.25000000  0.25000000  1.0

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