SrHfN2

弹性数据 ELA

MP-ID: mp-9383 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

SrHfN2

MP-ID

mp-9383

Elements

Sites

Density

8.4517

g/cm³

Volume

57.79

Å³

Cell a

3.3567

Cell b

3.3567

Cell c

6.2311

α Angle

74.37

β Angle

74.37

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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
14.96	5.9220	33.6	(0,0,1)
30.18	2.9610	40.1	(0,0,2)
31.18	2.8689	13.3	(1,1,1)
32.41	2.7628	96.1	(1,1,0)
36.96	2.4323	100.0	(1,1,2)
40.08	2.2500	1.8	(1,1,-1)
40.08	2.2500	3.6	(1,0,2)
45.98	1.9740	1.0	(0,0,3)
47.56	1.9119	4.3	(1,0,-2)
47.56	1.9119	2.2	(1,1,3)
51.81	1.7647	11.8	(1,1,-2)
51.81	1.7647	23.7	(1,0,3)
54.69	1.6784	31.8	(2,1,1)
57.03	1.6148	6.4	(2,1,0)
61.13	1.5159	18.1	(1,0,-3)
62.76	1.4805	6.2	(0,0,4)
63.74	1.4601	10.1	(2,1,-1)
63.74	1.4601	20.2	(2,1,3)
64.30	1.4487	1.2	(2,0,1)
65.02	1.4344	13.9	(2,2,2)
66.19	1.4118	1.7	(1,0,4)
67.84	1.3814	5.4	(2,2,0)
67.84	1.3814	10.8	(2,0,2)
69.93	1.3453	1.2	(2,2,3)

Get direct link

Energy Properties

Formation Energy/atom

-1.63965

eV/atom

Energy/atom

-21.27829

eV/atom

Energy above Hull

0.0313

eV/atom

Uncorrected Energy

-8.4585

eV/atom

Volume/atom

14.45

Å³

c/a Ratio

1.8563

Electronic Properties

Metallic

Non-metal

Band Gap

0.311

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

156.263

GPa

G_VRH

107.326

GPa

Young's Modulus E

261.996

GPa

Poisson Ratio ν

0.221

Pugh Ratio K/G

1.456

Vickers Hardness Est.

16.866

GPa

Ductility

Ductile

Anisotropy

0.225

Lame λ

84.712

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

0.2250

Homogeneous Poisson ν

0.2210

Debye Temperature

542.1

Sound Velocity

3,942.9

m/s

Homogeneity

0.2210

Related Tasks

Related computation task IDs (6)

aaacmzil aaadmodb aaaeutof aaafalwt aaafarfe aaafjjyk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9383

Reference Citation

The crystal structure and related material properties of SrHfN2 were obtained from the Materials Project database (MP-ID: mp-9383, 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_SrHfN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35672642
_cell_length_b   3.35672642
_cell_length_c   6.23107409
_cell_angle_alpha   74.37418853
_cell_angle_beta   74.37418853
_cell_angle_gamma   59.99999168
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfN2
_chemical_formula_sum   'Sr1 Hf1 N2'
_cell_volume   57.78737221
_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
  Sr  Sr0  1  0.00000000  0.00000000  0.00000000  1.0
  Hf  Hf1  1  0.50000000  0.50000000  0.50000000  1.0
  N  N2  1  0.76736800  0.76736800  0.69789600  1.0
  N  N3  1  0.23263200  0.23263200  0.30210400  1.0

Get direct link