ZnCO3

Elasticity Data ELA

MP-ID: mp-9812 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

ZnCO3

MP-ID

mp-9812

Elements

Sites

Density

4.4570

g/cm³

Volume

93.45

Å³

Cell a

5.6602

Cell b

5.6602

Cell c

5.6602

α Angle

48.55

β Angle

48.55

γ Angle

48.55

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
25.10	3.5475	51.1	(1,1,0)
32.68	2.7401	100.0	(2,1,1)
38.69	2.3271	8.8	(1,-1,0)
38.69	2.3271	17.7	(1,0,-1)
42.89	2.1084	13.7	(2,1,0)
46.68	1.9458	7.8	(0,2,0)
46.68	1.9458	15.7	(2,0,0)
51.52	1.7738	4.6	(2,0,2)
51.52	1.7737	9.2	(2,2,0)
53.92	1.7005	34.4	(3,2,1)
54.11	1.6949	20.8	(3,3,2)
62.19	1.4927	5.6	(2,-1,1)
62.19	1.4927	11.3	(2,1,-1)
66.25	1.4107	6.9	(3,0,1)
66.25	1.4107	6.9	(3,1,0)
66.75	1.4013	1.3	(3,4,3)
66.75	1.4013	2.6	(4,3,3)
68.48	1.3701	1.9	(2,4,2)
68.48	1.3701	1.9	(4,2,2)
68.48	1.3701	1.9	(2,2,4)
69.55	1.3517	1.3	(4,3,2)
70.03	1.3436	4.1	(1,-2,1)
70.03	1.3436	4.1	(2,-1,-1)
70.03	1.3436	4.1	(1,1,-2)

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Energy Properties

Formation Energy/atom

-1.82201

eV/atom

Energy/atom

-6.88894

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.9118

eV/atom

Volume/atom

9.35

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.577

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

113.947

GPa

G_VRH

43.981

GPa

Young's Modulus E

116.902

GPa

Poisson Ratio ν

0.329

Pugh Ratio K/G

2.591

Vickers Hardness Est.

3.006

GPa

Ductility

Brittle

Anisotropy

0.840

Lame λ

84.626

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

0.8400

Homogeneous Poisson ν

0.3290

Debye Temperature

584.6

Sound Velocity

3,522.0

m/s

Homogeneity

0.3290

Related Tasks

Related computation task IDs (6)

aaabmvod aaacmyku aaadrciz aaaemfqx aaaenhap aaafbyre

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9812

Reference Citation

The crystal structure and related material properties of ZnCO3 were obtained from the Materials Project database (MP-ID: mp-9812, 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_ZnCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66020175
_cell_length_b   5.66020198
_cell_length_c   5.66020142
_cell_angle_alpha   48.55208898
_cell_angle_beta   48.55208757
_cell_angle_gamma   48.55209382
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCO3
_chemical_formula_sum   'Zn2 C2 O6'
_cell_volume   93.45393807
_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
  Zn  Zn0  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn1  1  0.00000000  0.00000000  -0.00000000  1.0
  C  C2  1  0.75000000  0.75000000  0.75000000  1.0
  C  C3  1  0.25000000  0.25000000  0.25000000  1.0
  O  O4  1  0.75000000  0.47288381  0.02711619  1.0
  O  O5  1  0.02711619  0.75000000  0.47288381  1.0
  O  O6  1  0.52711619  0.97288381  0.25000000  1.0
  O  O7  1  0.25000000  0.52711619  0.97288381  1.0
  O  O8  1  0.97288381  0.25000000  0.52711619  1.0
  O  O9  1  0.47288381  0.02711619  0.75000000  1.0

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