HfZnN2

弹性数据 ELA

MP-ID: mp-1014251 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

HfZnN2

MP-ID

mp-1014251

Elements

Sites

Density

9.4114

g/cm³

Volume

47.98

Å³

Cell a

3.2393

Cell b

3.2393

Cell c

5.2794

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
16.79	5.2794	48.1	(0,0,0,1)
31.90	2.8054	45.1	(1,0,-1,0)
33.96	2.6397	30.5	(0,0,0,2)
36.26	2.4773	100.0	(1,-1,0,1)
36.26	2.4773	50.0	(1,0,-1,1)
47.28	1.9224	46.6	(1,0,-1,2)
51.96	1.7598	3.6	(0,0,0,3)
56.85	1.6197	10.6	(1,-2,1,0)
56.85	1.6197	21.3	(2,-1,-1,0)
59.72	1.5484	3.5	(1,-2,1,1)
59.72	1.5484	7.0	(2,-1,-1,1)
62.28	1.4908	31.6	(1,0,-1,3)
66.68	1.4027	3.9	(2,-2,0,0)
66.68	1.4027	2.0	(2,0,-2,0)
67.89	1.3805	8.5	(1,-2,1,2)
67.89	1.3805	17.0	(2,-1,-1,2)
69.32	1.3556	15.1	(2,-2,0,1)
69.32	1.3556	7.5	(2,0,-2,1)
71.48	1.3198	3.4	(0,0,0,4)
76.98	1.2387	7.2	(2,-2,0,2)
76.98	1.2387	3.6	(2,0,-2,2)
80.41	1.1943	9.8	(1,0,-1,4)
80.61	1.1917	2.1	(1,-2,1,3)
80.61	1.1917	4.2	(2,-1,-1,3)

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Energy Properties

Formation Energy/atom

-1.24240

eV/atom

Energy/atom

-19.32228

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3223

eV/atom

Volume/atom

11.99

Å³

c/a Ratio

1.6298

Electronic Properties

Metallic

Non-metal

Band Gap

2.283

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

188.438

GPa

G_VRH

85.889

GPa

Young's Modulus E

223.683

GPa

Poisson Ratio ν

0.302

Pugh Ratio K/G

2.194

Vickers Hardness Est.

7.793

GPa

Ductility

Brittle

Anisotropy

0.957

Lame λ

131.179

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9570

Homogeneous Poisson ν

0.3020

Debye Temperature

438.9

Sound Velocity

3,375.2

m/s

Homogeneity

0.3020

Related Tasks

Related computation task IDs (8)

aaacfskc aaaclmca aaaclqqh aaadwjbx aaaeheqq aaaeohsu aaafoobo aaagbmya

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014251

Reference Citation

The crystal structure and related material properties of HfZnN2 were obtained from the Materials Project database (MP-ID: mp-1014251, 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_HfZnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23933620
_cell_length_b   3.23933674
_cell_length_c   5.27934611
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000547
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZnN2
_chemical_formula_sum   'Hf1 Zn1 N2'
_cell_volume   47.97587060
_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
  Hf  Hf0  1  0.66666700  0.33333300  0.79272253  1.0
  Zn  Zn1  1  0.00000000  0.00000000  0.34324712  1.0
  N  N2  1  0.00000000  -0.00000000  0.97707097  1.0
  N  N3  1  0.33333300  0.66666700  0.53965838  1.0

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