Co3S4

传统材料 TRA

MP-ID: mp-943 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Co3S4

MP-ID

mp-943

Elements

Sites

Density

4.7672

g/cm³

Volume

212.52

Å³

Cell a

6.6984

Cell b

6.6984

Cell c

6.6984

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
16.21	5.4693	36.7	(1,0,0)
16.21	5.4692	18.3	(0,0,1)
16.21	5.4692	18.4	(1,1,1)
26.62	3.3492	19.4	(1,-1,0)
26.62	3.3492	58.3	(1,0,-1)
26.62	3.3492	19.4	(1,2,1)
26.62	3.3492	19.4	(1,1,2)
31.32	2.8562	30.0	(2,1,0)
31.32	2.8562	30.0	(1,2,0)
31.32	2.8562	89.9	(2,0,1)
31.32	2.8562	30.0	(1,-1,-1)
31.32	2.8562	59.9	(2,2,1)
31.32	2.8562	30.0	(1,0,2)
31.32	2.8562	59.9	(2,1,2)
31.32	2.8562	30.0	(1,2,2)
37.99	2.3683	59.3	(2,2,0)
37.99	2.3683	59.3	(2,0,2)
37.99	2.3683	59.3	(0,2,2)
46.99	1.9337	3.2	(3,1,0)
46.99	1.9337	3.2	(3,0,1)
46.99	1.9337	9.5	(1,3,0)
46.99	1.9337	3.2	(0,3,1)
46.99	1.9337	3.2	(1,1,-2)
46.99	1.9337	3.2	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.51219

eV/atom

Energy/atom

-10.77488

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.7749

eV/atom

Volume/atom

15.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9407

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.027950

μB/Å³

Elastic Properties

K_VRH

147.145

GPa

G_VRH

11.459

GPa

Young's Modulus E

33.507

GPa

Poisson Ratio ν

0.462

Pugh Ratio K/G

12.841

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

146,893,077,885,356,995,721,319,780,422,315,471,407,786,246,742,904,036,808,569,404,175,125,881,372,791,114,462,165,739,446,022,458,378,670,833,664.000

Lame λ

139.506

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.653

Family

Binary Alloy

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (5)

aaadnlug aaadsymo aaaelbki aaaeuapd aaafcpkr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-943

Reference Citation

The crystal structure and related material properties of Co3S4 were obtained from the Materials Project database (MP-ID: mp-943, 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…

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Raw CIF Data

# generated using pymatgen
data_Co3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69843904
_cell_length_b   6.69843359
_cell_length_c   6.69840662
_cell_angle_alpha   60.00019905
_cell_angle_beta   60.00017344
_cell_angle_gamma   60.00013347
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3S4
_chemical_formula_sum   'Co6 S8'
_cell_volume   212.52255835
_cell_formula_units_Z   2
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
  Co  Co0  1  0.50000853  0.99997764  0.50000645  1.0
  Co  Co1  1  0.99997794  0.50001231  0.50000484  1.0
  Co  Co2  1  0.49999830  0.49999755  0.00001298  1.0
  Co  Co3  1  0.49999852  0.49999707  0.49999132  1.0
  Co  Co4  1  0.12501647  0.12502065  0.12497964  1.0
  Co  Co5  1  0.87502521  0.87501970  0.87497859  1.0
  S  S6  1  0.73764457  0.73765702  0.73766479  1.0
  S  S7  1  0.26233628  0.26232650  0.71298194  1.0
  S  S8  1  0.26232220  0.71299776  0.26234036  1.0
  S  S9  1  0.71299319  0.26231310  0.26234653  1.0
  S  S10  1  0.73763627  0.28705626  0.73765354  1.0
  S  S11  1  0.28705965  0.73763989  0.73765019  1.0
  S  S12  1  0.26233606  0.26232689  0.26235393  1.0
  S  S13  1  0.73764481  0.73765666  0.28703390  1.0

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