Sr2ZnCu2(SO)2

弹性数据 ELA

MP-ID: mp-9453 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sr2ZnCu2(SO)2

MP-ID

mp-9453

Elements

Sites

Density

5.3099

g/cm³

Volume

145.06

Å³

Cell a

9.3640

Cell b

9.3640

Cell c

9.3640

α Angle

155.13

β Angle

155.13

γ Angle

35.46

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
19.91	4.4596	11.8	(2,2,-2)
22.60	3.9336	6.2	(1,0,-1)
26.71	3.3376	2.4	(2,1,-2)
30.06	2.9731	7.2	(3,3,-3)
31.37	2.8517	14.5	(1,-1,0)
32.98	2.7162	54.7	(2,0,-1)
33.54	2.6721	100.0	(3,2,-3)
37.43	2.4025	52.0	(3,1,-2)
40.45	2.2298	5.8	(4,4,-4)
41.94	2.1543	23.4	(4,3,-4)
44.00	2.0580	3.0	(4,2,-3)
44.95	2.0164	60.2	(1,-1,1)
49.62	1.8374	3.6	(3,1,-3)
50.89	1.7944	1.7	(2,-1,-1)
51.21	1.7839	1.2	(5,5,-5)
51.37	1.7788	1.8	(5,4,-5)
52.06	1.7566	8.0	(5,3,-4)
55.03	1.6688	5.9	(4,2,-4)
57.23	1.6096	40.8	(4,1,-3)
61.30	1.5123	22.4	(6,4,-5)
62.06	1.4956	5.7	(5,3,-5)
62.48	1.4865	8.5	(6,6,-6)
63.16	1.4722	13.4	(5,2,-4)
65.46	1.4258	18.2	(2,-2,0)

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Energy Properties

Formation Energy/atom

-1.70728

eV/atom

Energy/atom

-5.15325

eV/atom

Energy above Hull

0.0685

eV/atom

Uncorrected Energy

-4.8888

eV/atom

Volume/atom

16.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.774

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

82.152

GPa

G_VRH

42.477

GPa

Young's Modulus E

108.697

GPa

Poisson Ratio ν

0.279

Pugh Ratio K/G

1.934

Vickers Hardness Est.

5.286

GPa

Ductility

Brittle

Anisotropy

0.151

Lame λ

53.834

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sr · 0.222

Element Family

Alkali-AlkEarth

Solute Fraction

0.778

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1510

Homogeneous Poisson ν

0.2790

Debye Temperature

452.3

Sound Velocity

3,151.1

m/s

Homogeneity

0.2790

Related Tasks

Related computation task IDs (5)

aaabndgq aaadcsog aaadsqjp aaaenlos aaafsbka

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9453

Reference Citation

The crystal structure and related material properties of Sr2ZnCu2(SO)2 were obtained from the Materials Project database (MP-ID: mp-9453, 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_Sr2ZnCu2(SO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36401861
_cell_length_b   9.36401861
_cell_length_c   9.36401861
_cell_angle_alpha   155.12920977
_cell_angle_beta   155.12920977
_cell_angle_gamma   35.46035955
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZnCu2(SO)2
_chemical_formula_sum   'Sr2 Zn1 Cu2 S2 O2'
_cell_volume   145.06286376
_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  0.59239000  0.59239000  0.00000000  1.0
  Sr  Sr1  1  0.40761000  0.40761000  0.00000000  1.0
  Zn  Zn2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu4  1  0.75000000  0.25000000  0.50000000  1.0
  S  S5  1  0.82604600  0.82604600  0.00000000  1.0
  S  S6  1  0.17395400  0.17395400  0.00000000  1.0
  O  O7  1  0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.50000000  0.00000000  0.50000000  1.0

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