Na3Co

传统材料 TRA

MP-ID: mp-1006112 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Na3Co

MP-ID

mp-1006112

Elements

Sites

Density

2.1564

g/cm³

Volume

98.49

Å³

Cell a

5.1837

Cell b

5.1837

Cell c

5.1837

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
20.99	4.2325	18.9	(1,1,1)
24.28	3.6654	9.9	(1,1,0)
34.61	2.5919	100.0	(2,1,1)
40.83	2.2103	9.6	(2,2,1)
42.73	2.1162	2.8	(2,2,2)
49.75	1.8327	16.7	(2,2,0)
54.57	1.6818	3.9	(3,2,2)
56.11	1.6392	3.5	(3,2,1)
62.02	1.4964	32.0	(3,3,2)
66.25	1.4108	2.8	(3,3,3)
73.01	1.2959	9.2	(4,2,2)
76.95	1.2391	2.7	(4,3,2)
78.24	1.2218	1.6	(4,3,3)
83.38	1.1591	12.1	(4,3,1)
87.19	1.1180	1.0	(4,4,3)

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Energy Properties

Formation Energy/atom

0.66150

eV/atom

Energy/atom

-5.32019

eV/atom

Energy above Hull

0.6615

eV/atom

Uncorrected Energy

-2.1075

eV/atom

Volume/atom

24.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5549

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015790

μB/Å³

Elastic Properties

K_VRH

16.754

GPa

G_VRH

4.933

GPa

Young's Modulus E

13.476

GPa

Poisson Ratio ν

0.366

Pugh Ratio K/G

3.396

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-6.145

Lame λ

13.465

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Na · 0.750

Related Tasks

Related computation task IDs (5)

aaadobce aaadwddf aaadyfsp aaaetdxr aaafxdxs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006112

Reference Citation

The crystal structure and related material properties of Na3Co were obtained from the Materials Project database (MP-ID: mp-1006112, 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_Na3Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18370223
_cell_length_b   5.18370223
_cell_length_c   5.18370223
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Co
_chemical_formula_sum   'Na3 Co1'
_cell_volume   98.49294907
_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
  Na  Na0  1  0.25000000  0.25000000  0.25000000  1.0
  Na  Na1  1  0.75000000  0.75000000  0.75000000  1.0
  Na  Na2  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co3  1  0.00000000  0.00000000  0.00000000  1.0

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