Zr2SN2

弹性数据 ELA

MP-ID: mp-11583 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Zr2SN2

MP-ID

mp-11583

Elements

Sites

Density

5.5175

g/cm³

Volume

145.98

Å³

Cell a

3.6194

Cell b

3.6194

Cell c

12.8677

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
13.76	6.4339	14.6	(0,0,0,2)
27.73	3.2169	31.2	(0,0,0,4)
28.48	3.1345	9.9	(1,-1,0,0)
28.48	3.1345	19.8	(1,0,-1,0)
29.33	3.0454	50.4	(1,0,-1,1)
29.33	3.0454	25.2	(0,1,-1,1)
31.76	2.8179	13.0	(1,-1,0,2)
31.76	2.8179	26.0	(1,0,-1,2)
35.47	2.5307	100.0	(1,0,-1,3)
40.17	2.2450	17.8	(1,-1,0,4)
40.17	2.2450	35.6	(1,0,-1,4)
42.14	2.1446	23.1	(0,0,0,6)
45.61	1.9890	1.7	(1,0,-1,5)
50.43	1.8097	41.6	(2,-1,-1,0)
50.43	1.8097	20.8	(1,1,-2,0)
51.64	1.7700	4.8	(1,0,-1,6)
52.53	1.7421	1.7	(2,-1,-1,2)
57.28	1.6085	1.8	(0,0,0,8)
58.18	1.5857	11.9	(1,-1,0,7)
58.18	1.5857	23.8	(1,0,-1,7)
58.52	1.5773	14.9	(2,-1,-1,4)
58.52	1.5773	7.5	(1,1,-2,4)
58.93	1.5672	1.2	(2,-2,0,0)
58.93	1.5672	2.4	(2,0,-2,0)

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Energy Properties

Formation Energy/atom

-1.88868

eV/atom

Energy/atom

-9.47055

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.3690

eV/atom

Volume/atom

14.60

Å³

c/a Ratio

3.5552

Electronic Properties

Metallic

Non-metal

Band Gap

0.560

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

159.854

GPa

G_VRH

68.795

GPa

Young's Modulus E

180.493

GPa

Poisson Ratio ν

0.312

Pugh Ratio K/G

2.324

Vickers Hardness Est.

5.863

GPa

Ductility

Brittle

Anisotropy

0.126

Lame λ

113.991

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1260

Homogeneous Poisson ν

0.3120

Debye Temperature

481.1

Sound Velocity

3,950.1

m/s

Homogeneity

0.3120

Related Tasks

Related computation task IDs (6)

aaabmqna aaacmzkg aaaemimw aaaenswp aaaezxbq aaafixus

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11583

Reference Citation

The crystal structure and related material properties of Zr2SN2 were obtained from the Materials Project database (MP-ID: mp-11583, 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_Zr2SN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61937849
_cell_length_b   3.61937823
_cell_length_c   12.86769356
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001158
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SN2
_chemical_formula_sum   'Zr4 S2 N4'
_cell_volume   145.98198411
_cell_formula_units_Z   2
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  0.33333300  0.66666700  0.60222188  1.0
  Zr  Zr1  1  0.66666700  0.33333300  0.10222188  1.0
  Zr  Zr2  1  0.66666700  0.33333300  0.39777812  1.0
  Zr  Zr3  1  0.33333300  0.66666700  0.89777812  1.0
  S  S4  1  -0.00000000  0.00000000  0.25000000  1.0
  S  S5  1  -0.00000000  0.00000000  0.75000000  1.0
  N  N6  1  0.66666700  0.33333300  0.56776941  1.0
  N  N7  1  0.33333300  0.66666700  0.06776941  1.0
  N  N8  1  0.33333300  0.66666700  0.43223059  1.0
  N  N9  1  0.66666700  0.33333300  0.93223059  1.0

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