CrCo3

传统材料 TRA 弹性数据 ELA

MP-ID: mp-1008280 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CrCo3

MP-ID

mp-1008280

Elements

Sites

Density

8.5644

g/cm³

Volume

44.36

Å³

Cell a

3.5425

Cell b

3.5400

Cell c

3.5375

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
44.32	2.0438	100.0	(1,1,1)
51.60	1.7713	15.4	(2,0,0)
51.64	1.7700	15.4	(0,2,0)
51.68	1.7687	15.3	(0,0,2)
76.01	1.2520	8.7	(2,2,0)
76.04	1.2516	8.7	(2,0,2)
76.08	1.2511	8.7	(0,2,2)

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Energy Properties

Formation Energy/atom

0.15523

eV/atom

Energy/atom

-13.53878

eV/atom

Energy above Hull

0.1552

eV/atom

Uncorrected Energy

-13.5388

eV/atom

Volume/atom

11.09

Å³

c/a Ratio

0.9986

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7768

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.017510

μB/Å³

Elastic Properties

K_VRH

380.486

GPa

G_VRH

149.373

GPa

Young's Modulus E

396.263

GPa

Poisson Ratio ν

0.326

Pugh Ratio K/G

2.547

Vickers Hardness Est.

9.528

GPa

Ductility

Brittle

Anisotropy

0.910

Lame λ

280.904

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.750

Element Family

3d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9100

Homogeneous Poisson ν

0.3260

Debye Temperature

624.7

Sound Velocity

4,680.7

m/s

Homogeneity

0.3260

Related Tasks

Related computation task IDs (5)

aaacinzb aaadwlye aaaekpqp aaaetqzk aaafckzk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008280

Reference Citation

The crystal structure and related material properties of CrCo3 were obtained from the Materials Project database (MP-ID: mp-1008280, 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_CrCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54249965
_cell_length_b   3.53995671
_cell_length_c   3.53745976
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCo3
_chemical_formula_sum   'Cr1 Co3'
_cell_volume   44.36079038
_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
  Cr  Cr0  1  0.00000000  -0.00000000  0.00000000  1.0
  Co  Co1  1  0.50000000  0.50000000  -0.00000000  1.0
  Co  Co2  1  0.50000000  -0.00000000  0.50000000  1.0
  Co  Co3  1  0.00000000  0.50000000  0.50000000  1.0

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