Sc2ZnS4

弹性数据 ELA

MP-ID: mp-1001012 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Sc2ZnS4

MP-ID

mp-1001012

Elements

Sites

Density

3.2539

g/cm³

Volume

289.44

Å³

Cell a

7.4249

Cell b

7.4249

Cell c

7.4249

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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
23.97	3.7125	46.7	(1,0,-1)
23.97	3.7125	23.3	(1,-1,0)
23.97	3.7125	23.3	(1,2,1)
23.97	3.7124	23.3	(2,1,1)
23.97	3.7124	23.3	(1,1,2)
28.19	3.1660	26.6	(1,1,-1)
28.19	3.1660	26.6	(1,-1,-1)
28.19	3.1660	53.2	(1,-1,1)
28.19	3.1660	26.6	(2,1,0)
28.19	3.1660	26.6	(0,2,1)
28.19	3.1660	26.6	(0,1,2)
28.19	3.1660	53.2	(2,0,1)
28.19	3.1660	26.6	(2,2,1)
28.19	3.1660	26.6	(1,2,2)
28.19	3.1660	26.6	(2,1,2)
29.47	3.0312	5.3	(0,2,0)
29.47	3.0312	5.3	(0,0,2)
29.47	3.0312	5.3	(2,0,0)
29.47	3.0312	5.3	(2,2,2)
34.16	2.6251	40.2	(2,2,0)
34.16	2.6251	40.2	(0,2,2)
34.16	2.6251	40.2	(2,0,2)
42.16	2.1434	5.0	(1,1,-2)
42.16	2.1434	10.1	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-1.87574

eV/atom

Energy/atom

-6.22921

eV/atom

Energy above Hull

0.0096

eV/atom

Uncorrected Energy

-10.9431

eV/atom

Volume/atom

20.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.577

Direct Gap

Yes

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

73.999

GPa

G_VRH

32.261

GPa

Young's Modulus E

84.503

GPa

Poisson Ratio ν

0.310

Pugh Ratio K/G

2.294

Vickers Hardness Est.

2.778

GPa

Ductility

Brittle

Anisotropy

0.363

Lame λ

52.492

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3630

Homogeneous Poisson ν

0.3100

Debye Temperature

381.9

Sound Velocity

3,521.4

m/s

Homogeneity

0.3100

Related Tasks

Related computation task IDs (5)

aaadngrb aaadrgmp aaaenpyn aaafjeww aaagbdgk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1001012

Reference Citation

The crystal structure and related material properties of Sc2ZnS4 were obtained from the Materials Project database (MP-ID: mp-1001012, 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_Sc2ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42488351
_cell_length_b   7.42489113
_cell_length_c   7.42487970
_cell_angle_alpha   60.00038692
_cell_angle_beta   60.00041770
_cell_angle_gamma   60.00031110
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ZnS4
_chemical_formula_sum   'Sc4 Zn2 S8'
_cell_volume   289.43951369
_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
  Sc  Sc0  1  0.12500002  0.62499995  0.62500021  1.0
  Sc  Sc1  1  0.62500001  0.12500010  0.62500008  1.0
  Sc  Sc2  1  0.62499979  0.62499994  0.12500018  1.0
  Sc  Sc3  1  0.62499990  0.62500005  0.62500009  1.0
  Zn  Zn4  1  0.25000078  0.25000066  0.25000081  1.0
  Zn  Zn5  1  -0.00000071  -0.00000075  -0.00000082  1.0
  S  S6  1  0.86183252  0.37938869  0.37938860  1.0
  S  S7  1  0.37938872  0.86183248  0.37938885  1.0
  S  S8  1  0.37938888  0.37938879  0.86183282  1.0
  S  S9  1  0.37938835  0.37938817  0.37938838  1.0
  S  S10  1  0.38816739  0.87061143  0.87061133  1.0
  S  S11  1  0.87061136  0.38816749  0.87061118  1.0
  S  S12  1  0.87061135  0.87061123  0.38816748  1.0
  S  S13  1  0.87061165  0.87061177  0.87061181  1.0

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