Zn3Co

传统材料 TRA

MP-ID: mp-971948 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Zn3Co

MP-ID

mp-971948

Elements

Sites

Density

8.2948

g/cm³

Volume

51.08

Å³

Cell a

4.7109

Cell b

4.7109

Cell c

4.7109

α Angle

135.24

β Angle

135.24

γ Angle

65.16

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 7)

2θ	d (Å)	I	hkl
42.28	2.1374	100.0	(2,0,-1)
45.71	1.9848	19.8	(2,2,-2)
50.91	1.7936	28.3	(1,-1,1)
70.80	1.3308	19.6	(3,1,-3)
74.87	1.2683	8.3	(2,-2,0)
82.16	1.1732	12.7	(3,3,-4)
89.95	1.0907	20.5	(3,-1,-2)

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Energy Properties

Formation Energy/atom

-0.03231

eV/atom

Energy/atom

-10.02382

eV/atom

Energy above Hull

0.0175

eV/atom

Uncorrected Energy

-10.0238

eV/atom

Volume/atom

12.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0344

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.020250

μB/Å³

Elastic Properties

K_VRH

101.878

GPa

G_VRH

15.750

GPa

Young's Modulus E

44.934

GPa

Poisson Ratio ν

0.426

Pugh Ratio K/G

6.468

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-15.607

Lame λ

91.378

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.875

Family

Zn-based Alloy

Matrix Element

Zn · 0.750

Related Tasks

Related computation task IDs (5)

aaadnutl aaadwmlo aaaelwcf aaaetgma aaafxffp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-971948

Reference Citation

The crystal structure and related material properties of Zn3Co were obtained from the Materials Project database (MP-ID: mp-971948, 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_Zn3Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71084676
_cell_length_b   4.71084676
_cell_length_c   4.71084676
_cell_angle_alpha   135.24151524
_cell_angle_beta   135.24151524
_cell_angle_gamma   65.15517016
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Co
_chemical_formula_sum   'Zn3 Co1'
_cell_volume   51.08076796
_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  0.49999900  0.49999900  0.00000000  1.0
  Co  Co3  1  0.00000000  0.00000000  0.00000000  1.0

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