Zn3C

Traditional Materials TRA

MP-ID: mp-981336 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Zn3C

MP-ID

mp-981336

Elements

Sites

Density

6.7551

g/cm³

Volume

51.19

Å³

Cell a

4.5999

Cell b

4.5999

Cell c

4.5999

α Angle

132.96

β Angle

132.96

γ Angle

68.72

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 19)

2θ	d (Å)	I	hkl
23.43	3.7971	8.4	(1,1,-1)
26.97	3.3056	24.0	(1,0,-1)
34.55	2.5963	6.5	(1,-1,0)
42.16	2.1432	100.0	(2,0,-1)
43.42	2.0841	7.0	(2,1,-2)
47.91	1.8986	16.9	(2,2,-2)
49.66	1.8358	30.2	(1,-1,1)
55.61	1.6528	3.3	(2,0,-2)
57.42	1.6049	6.1	(2,-1,-1)
60.40	1.5325	2.6	(3,1,-2)
66.64	1.4035	1.9	(3,2,-3)
68.06	1.3776	3.6	(3,0,-2)
71.48	1.3198	18.7	(3,1,-3)
72.86	1.2981	8.8	(2,-2,0)
77.75	1.2283	1.2	(3,-1,-1)
79.29	1.2083	1.1	(2,-1,-2)
85.31	1.1377	11.4	(3,3,-4)
87.48	1.1150	1.7	(4,1,-3)
87.95	1.1103	21.3	(3,-1,-2)

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Energy Properties

Formation Energy/atom

1.04597

eV/atom

Energy/atom

-8.12379

eV/atom

Energy above Hull

1.0460

eV/atom

Uncorrected Energy

-2.2060

eV/atom

Volume/atom

12.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

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

99.982

GPa

G_VRH

-18.479

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-5.411

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-1.909

Lame λ

112.301

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.686

Family

Zn-based Alloy

Matrix Element

Zn · 0.750

Related Tasks

Related computation task IDs (5)

aaadddai aaadnrnt aaadwlzn aaaetrlg aaafbrer

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981336

Reference Citation

The crystal structure and related material properties of Zn3C were obtained from the Materials Project database (MP-ID: mp-981336, 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_Zn3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59984902
_cell_length_b   4.59984902
_cell_length_c   4.59984902
_cell_angle_alpha   132.95535071
_cell_angle_beta   132.95535071
_cell_angle_gamma   68.72427553
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3C
_chemical_formula_sum   'Zn3 C1'
_cell_volume   51.18916901
_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
  Zn  Zn0  1  0.75000000  0.25000000  0.50000000  1.0
  Zn  Zn1  1  0.25000000  0.75000000  0.50000000  1.0
  Zn  Zn2  1  0.50000000  0.50000000  0.00000000  1.0
  C  C3  1  0.00000000  0.00000000  0.00000000  1.0

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