Zn3Cd

Traditional Materials TRA

MP-ID: mp-981200 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Zn3Cd

MP-ID

mp-981200

Elements

Sites

Density

7.8628

g/cm³

Volume

65.18

Å³

Cell a

4.9236

Cell b

4.9236

Cell c

4.9236

α Angle

131.70

β Angle

131.70

γ Angle

70.71

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 13)

2θ	d (Å)	I	hkl
22.14	4.0157	1.9	(1,1,-1)
24.72	3.6012	5.7	(1,0,-1)
31.40	2.8488	1.5	(1,-1,0)
38.75	2.3235	100.0	(2,0,-1)
40.45	2.2298	1.5	(2,1,-2)
45.00	2.0144	32.2	(1,-1,1)
45.16	2.0079	16.0	(2,2,-2)
52.02	1.7581	1.4	(2,-1,-1)
65.53	1.4244	9.9	(2,-2,0)
65.65	1.4221	19.6	(3,1,-3)
78.81	1.2144	22.7	(3,-1,-2)
79.04	1.2115	11.2	(3,3,-4)
83.15	1.1618	9.9	(4,0,-2)

Get direct link

Energy Properties

Formation Energy/atom

0.11121

eV/atom

Energy/atom

-11.59799

eV/atom

Energy above Hull

0.1112

eV/atom

Uncorrected Energy

-11.5980

eV/atom

Volume/atom

16.30

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

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

58.196

GPa

G_VRH

-27.196

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-2.140

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.442

Lame λ

76.327

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

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.732

Family

Zn-based Alloy

Matrix Element

Zn · 0.750

Related Tasks

Related computation task IDs (5)

aaadnzck aaadwplw aaaelssd aaaetimm aaafjbol

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981200

Reference Citation

The crystal structure and related material properties of Zn3Cd were obtained from the Materials Project database (MP-ID: mp-981200, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zn3Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92358465
_cell_length_b   4.92358465
_cell_length_c   4.92358465
_cell_angle_alpha   131.69867925
_cell_angle_beta   131.69867925
_cell_angle_gamma   70.70534861
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Cd
_chemical_formula_sum   'Zn3 Cd1'
_cell_volume   65.18130229
_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  0.74999800  0.25000000  0.49999800  1.0
  Zn  Zn1  1  0.25000000  0.74999800  0.49999800  1.0
  Zn  Zn2  1  0.50000000  0.50000000  -0.00000000  1.0
  Cd  Cd3  1  0.00000000  -0.00000000  -0.00000000  1.0

Get direct link