CaZn(SiO3)2

Elasticity Data ELA

MP-ID: mp-6693 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

CaZn(SiO3)2

MP-ID

mp-6693

Elements

Sites

Density

3.6941

g/cm³

Volume

231.64

Å³

Cell a

6.7466

Cell b

6.7466

Cell c

5.3247

α Angle

78.02

β Angle

78.02

γ Angle

84.80

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
13.43	6.5915	36.4	(1,0,0)
18.56	4.7814	15.1	(1,1,0)
19.51	4.5491	5.2	(1,-1,0)
19.81	4.4807	4.2	(1,0,1)
24.01	3.7060	1.3	(1,0,-1)
27.06	3.2958	7.0	(2,0,0)
29.26	3.0520	100.0	(2,0,1)
29.70	3.0083	39.7	(2,1,0)
30.21	2.9580	6.5	(2,1,1)
34.32	2.6131	37.6	(2,-1,1)
35.12	2.5551	38.8	(0,0,2)
35.12	2.5550	2.9	(1,0,2)
35.14	2.5536	45.3	(2,0,-1)
37.01	2.4293	2.3	(2,-1,-1)
37.62	2.3907	4.3	(2,2,0)
38.54	2.3357	2.8	(2,1,-1)
39.62	2.2746	1.3	(2,-2,0)
39.77	2.2665	1.8	(2,1,2)
40.25	2.2406	14.8	(1,0,-2)
40.49	2.2277	2.2	(1,-1,2)
41.08	2.1972	2.8	(3,0,0)
41.47	2.1774	26.1	(3,0,1)
41.95	2.1538	15.4	(3,1,1)
43.55	2.0780	3.7	(2,-2,1)

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Energy Properties

Formation Energy/atom

-3.03298

eV/atom

Energy/atom

-7.41336

eV/atom

Energy above Hull

0.0385

eV/atom

Uncorrected Energy

-7.0012

eV/atom

Volume/atom

11.58

Å³

c/a Ratio

0.7893

Electronic Properties

Metallic

Non-metal

Band Gap

4.057

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

97.630

GPa

G_VRH

52.483

GPa

Young's Modulus E

133.523

GPa

Poisson Ratio ν

0.272

Pugh Ratio K/G

1.860

Vickers Hardness Est.

6.814

GPa

Ductility

Brittle

Anisotropy

0.645

Lame λ

62.641

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.200

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6450

Homogeneous Poisson ν

0.2720

Debye Temperature

644.7

Sound Velocity

4,195.6

m/s

Homogeneity

0.2720

Related Tasks

Related computation task IDs (5)

aaadmxxd aaadtaih aaaegayv aaaeufky aaafsdud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6693

Reference Citation

The crystal structure and related material properties of CaZn(SiO3)2 were obtained from the Materials Project database (MP-ID: mp-6693, 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_CaZn(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74657432
_cell_length_b   6.74657432
_cell_length_c   5.32473472
_cell_angle_alpha   78.02277596
_cell_angle_beta   78.02277596
_cell_angle_gamma   84.79787998
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn(SiO3)2
_chemical_formula_sum   'Ca2 Zn2 Si4 O12'
_cell_volume   231.63739223
_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
  Ca  Ca0  1  0.70271800  0.29728200  0.25000000  1.0
  Ca  Ca1  1  0.29728200  0.70271800  0.75000000  1.0
  Zn  Zn2  1  0.09600300  0.90399700  0.25000000  1.0
  Zn  Zn3  1  0.90399700  0.09600300  0.75000000  1.0
  Si  Si4  1  0.80590400  0.62164200  0.73066200  1.0
  Si  Si5  1  0.37835800  0.19409600  0.76933800  1.0
  Si  Si6  1  0.19409600  0.37835800  0.26933800  1.0
  Si  Si7  1  0.62164200  0.80590400  0.23066200  1.0
  O  O8  1  0.66862900  0.63365500  0.49714300  1.0
  O  O9  1  0.36634500  0.33137100  0.00285700  1.0
  O  O10  1  0.33137100  0.36634500  0.50285700  1.0
  O  O11  1  0.63365500  0.66862900  0.99714300  1.0
  O  O12  1  0.88570200  0.39178200  0.82337300  1.0
  O  O13  1  0.60821800  0.11429800  0.67662700  1.0
  O  O14  1  0.11429800  0.60821800  0.17662700  1.0
  O  O15  1  0.39178200  0.88570200  0.32337300  1.0
  O  O16  1  0.79412500  0.97311400  0.14386800  1.0
  O  O17  1  0.02688600  0.20587500  0.35613200  1.0
  O  O18  1  0.20587500  0.02688600  0.85613200  1.0
  O  O19  1  0.97311400  0.79412500  0.64386800  1.0

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