CaHfN2

Elasticity Data ELA

MP-ID: mp-1029359 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

CaHfN2

MP-ID

mp-1029359

Elements

Sites

Density

7.8908

g/cm³

Volume

51.89

Å³

Cell a

5.8982

Cell b

5.8982

Cell c

5.8982

α Angle

32.24

β Angle

32.24

γ Angle

32.24

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
15.86	5.5870	100.0	(1,1,1)
32.01	2.7964	16.6	(0,0,1)
32.01	2.7964	16.6	(0,1,0)
32.01	2.7964	16.6	(1,0,0)
32.04	2.7935	36.2	(2,2,2)
33.35	2.6864	63.4	(1,1,0)
33.35	2.6864	31.7	(0,1,1)
38.32	2.3487	35.2	(1,1,2)
38.32	2.3487	35.2	(1,2,1)
38.32	2.3487	35.2	(2,1,1)
41.72	2.1652	22.1	(2,2,1)
48.91	1.8623	4.4	(3,3,3)
49.84	1.8296	6.2	(2,2,3)
49.84	1.8296	6.2	(2,3,2)
49.84	1.8296	6.2	(3,2,2)
54.45	1.6852	11.8	(2,3,3)
54.45	1.6852	23.7	(3,3,2)
56.17	1.6374	11.1	(0,1,-1)
56.17	1.6374	11.1	(1,0,-1)
56.17	1.6374	11.1	(1,-1,0)
58.76	1.5713	7.0	(1,2,0)
58.76	1.5713	3.5	(0,1,2)
58.76	1.5713	7.0	(2,1,0)
58.76	1.5713	3.5	(2,0,1)

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Energy Properties

Formation Energy/atom

-1.87554

eV/atom

Energy/atom

-19.48735

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.4874

eV/atom

Volume/atom

12.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.543

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

167.939

GPa

G_VRH

121.918

GPa

Young's Modulus E

294.491

GPa

Poisson Ratio ν

0.208

Pugh Ratio K/G

1.377

Vickers Hardness Est.

19.838

GPa

Ductility

Ductile

Anisotropy

0.186

Lame λ

86.660

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

0.1860

Homogeneous Poisson ν

0.2080

Debye Temperature

550.1

Sound Velocity

4,343.1

m/s

Homogeneity

0.2080

Related Tasks

Related computation task IDs (6)

aaaclriy aaadoogs aaadwene aaaehfnu aaaeozlt aaafbjnz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029359

Reference Citation

The crystal structure and related material properties of CaHfN2 were obtained from the Materials Project database (MP-ID: mp-1029359, 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_CaHfN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89823593
_cell_length_b   5.89823699
_cell_length_c   5.89823738
_cell_angle_alpha   32.23548219
_cell_angle_beta   32.23547546
_cell_angle_gamma   32.23546864
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfN2
_chemical_formula_sum   'Ca1 Hf1 N2'
_cell_volume   51.89060750
_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
  Hf  Hf1  1  0.50000000  0.50000000  0.50000000  1.0
  N  N2  1  0.76281104  0.76281104  0.76281104  1.0
  N  N3  1  0.23718896  0.23718896  0.23718896  1.0

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