Zn3Co

传统材料 TRA 弹性数据 ELA

MP-ID: mp-981215 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Zn3Co

MP-ID

mp-981215

Elements

Sites

Density

8.4615

g/cm³

Volume

50.07

Å³

Cell a

3.6859

Cell b

3.6859

Cell c

3.6859

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

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
42.48	2.1280	100.0	(1,1,1)
49.46	1.8429	31.4	(2,0,0)
49.46	1.8429	15.7	(0,0,2)
72.54	1.3032	9.2	(2,2,0)
72.54	1.3032	18.4	(2,0,2)
87.85	1.1113	21.9	(3,1,1)
87.85	1.1113	10.9	(1,1,3)

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Energy Properties

Formation Energy/atom

0.00577

eV/atom

Energy/atom

-9.98574

eV/atom

Energy above Hull

0.0556

eV/atom

Uncorrected Energy

-9.9857

eV/atom

Volume/atom

12.52

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8986

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.017950

μB/Å³

Elastic Properties

K_VRH

118.899

GPa

G_VRH

45.999

GPa

Young's Modulus E

122.234

GPa

Poisson Ratio ν

0.329

Pugh Ratio K/G

2.585

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

1.617

Lame λ

88.233

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

0.849

Family

Zn-based Alloy

Matrix Element

Zn · 0.750

Related Tasks

Related computation task IDs (5)

aaadnzyh aaadtlqz aaaekwuh aaaethsl aaafcwqu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981215

Reference Citation

The crystal structure and related material properties of Zn3Co were obtained from the Materials Project database (MP-ID: mp-981215, 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   3.68585535
_cell_length_b   3.68585535
_cell_length_c   3.68584621
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Co
_chemical_formula_sum   'Zn3 Co1'
_cell_volume   50.07417301
_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  -0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn1  1  0.50000000  -0.00000000  0.50000000  1.0
  Zn  Zn2  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co3  1  0.00000000  0.00000000  0.00000000  1.0

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