CaZrN2

Elasticity Data ELA

MP-ID: mp-1029267 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

CaZrN2

MP-ID

mp-1029267

Elements

Sites

Density

4.9604

g/cm³

Volume

53.33

Å³

Cell a

5.9242

Cell b

5.9242

Cell c

5.9242

α Angle

32.49

β Angle

32.49

γ Angle

32.49

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.81	5.6067	56.9	(1,1,1)
31.62	2.8293	7.6	(0,0,1)
31.62	2.8293	7.6	(1,0,0)
31.62	2.8293	7.6	(0,1,0)
31.92	2.8034	38.4	(2,2,2)
32.98	2.7163	67.4	(1,1,0)
32.98	2.7163	33.7	(1,0,1)
37.96	2.3706	50.0	(1,1,2)
37.96	2.3706	100.0	(2,1,1)
41.35	2.1834	5.4	(2,2,1)
41.35	2.1834	2.7	(2,1,2)
48.72	1.8689	1.3	(3,3,3)
49.47	1.8424	3.7	(2,2,3)
49.47	1.8424	7.3	(3,2,2)
54.07	1.6961	47.1	(3,3,2)
55.45	1.6571	15.2	(1,0,-1)
55.45	1.6571	15.2	(0,1,-1)
55.45	1.6571	15.2	(1,-1,0)
58.04	1.5891	1.8	(0,1,2)
58.04	1.5891	5.5	(2,1,0)
58.04	1.5891	3.6	(2,0,1)
64.18	1.4512	5.5	(3,3,4)
64.18	1.4512	11.0	(4,3,3)
65.25	1.4299	1.0	(1,1,-1)

Get direct link

Energy Properties

Formation Energy/atom

-1.79619

eV/atom

Energy/atom

-13.80759

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.8076

eV/atom

Volume/atom

13.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.394

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

159.589

GPa

G_VRH

113.863

GPa

Young's Modulus E

275.959

GPa

Poisson Ratio ν

0.212

Pugh Ratio K/G

1.402

Vickers Hardness Est.

18.501

GPa

Ductility

Ductile

Anisotropy

0.175

Lame λ

83.680

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1750

Homogeneous Poisson ν

0.2120

Debye Temperature

664.8

Sound Velocity

5,296.0

m/s

Homogeneity

0.2120

Related Tasks

Related computation task IDs (6)

aaaclriw aaadoqky aaadwefd aaaehcrl aaaeqlmc aaafbnfn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029267

Reference Citation

The crystal structure and related material properties of CaZrN2 were obtained from the Materials Project database (MP-ID: mp-1029267, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CaZrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92421043
_cell_length_b   5.92421056
_cell_length_c   5.92421116
_cell_angle_alpha   32.48638526
_cell_angle_beta   32.48639103
_cell_angle_gamma   32.48637915
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrN2
_chemical_formula_sum   'Ca1 Zr1 N2'
_cell_volume   53.33223142
_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
  Ca  Ca0  1  0.00000000  -0.00000000  0.00000000  1.0
  Zr  Zr1  1  0.50000000  0.50000000  0.50000000  1.0
  N  N2  1  0.76187760  0.76187760  0.76187760  1.0
  N  N3  1  0.23812240  0.23812240  0.23812240  1.0

Get direct link