ZnCo3C

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-10271 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ZnCo3C

MP-ID

mp-10271

Elements

Sites

Density

8.1545

g/cm³

Volume

51.77

Å³

Cell a

3.7269

Cell b

3.7271

Cell c

3.7269

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 10)

2θ	d (Å)	I	hkl
41.99	2.1518	100.0	(1,1,1)
48.87	1.8635	18.1	(0,2,0)
48.88	1.8635	18.1	(0,0,2)
48.88	1.8634	18.1	(2,0,0)
71.61	1.3177	10.4	(0,2,2)
71.61	1.3177	10.4	(2,2,0)
71.62	1.3177	10.4	(2,0,2)
86.63	1.1237	10.8	(1,3,1)
86.64	1.1237	10.8	(1,1,3)
86.64	1.1237	10.8	(3,1,1)

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Energy Properties

Formation Energy/atom

0.10896

eV/atom

Energy/atom

-11.60314

eV/atom

Energy above Hull

0.1223

eV/atom

Uncorrected Energy

-11.6031

eV/atom

Volume/atom

10.35

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9517

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.057020

μB/Å³

Elastic Properties

K_VRH

227.960

GPa

G_VRH

113.893

GPa

Young's Modulus E

292.900

GPa

Poisson Ratio ν

0.286

Pugh Ratio K/G

2.002

Vickers Hardness Est.

11.174

GPa

Ductility

Brittle

Anisotropy

0.370

Lame λ

152.031

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3700

Homogeneous Poisson ν

0.2860

Debye Temperature

569.1

Sound Velocity

4,167.0

m/s

Homogeneity

0.2860

Related Tasks

Related computation task IDs (5)

aaadmozw aaadspmt aaaegwcg aaaeuhxx aaafdemb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10271

Reference Citation

The crystal structure and related material properties of ZnCo3C were obtained from the Materials Project database (MP-ID: mp-10271, 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_ZnCo3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72687582
_cell_length_b   3.72706281
_cell_length_c   3.72692445
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCo3C
_chemical_formula_sum   'Zn1 Co3 C1'
_cell_volume   51.76809968
_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  -0.00000000  0.00000000  1.0
  Co  Co1  1  -0.00000000  0.50000000  0.50000000  1.0
  Co  Co2  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co3  1  0.50000000  -0.00000000  0.50000000  1.0
  C  C4  1  0.50000000  0.50000000  0.50000000  1.0

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