ZrCo2

传统材料 TRA

MP-ID: mp-929 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

ZrCo2

MP-ID

mp-929

Elements

Sites

Density

8.3064

g/cm³

Volume

83.60

Å³

Cell a

4.9080

Cell b

4.9081

Cell c

4.9080

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

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
36.62	2.4540	42.9	(1,2,1)
36.62	2.4540	42.9	(0,1,-1)
36.62	2.4540	42.9	(1,1,2)
36.62	2.4540	42.9	(2,1,1)
36.62	2.4540	42.9	(1,-1,0)
36.62	2.4540	42.9	(1,0,-1)
43.23	2.0928	50.0	(1,2,0)
43.23	2.0928	50.0	(2,2,1)
43.23	2.0928	50.0	(1,2,2)
43.23	2.0928	50.0	(0,2,1)
43.23	2.0928	100.0	(1,-1,1)
43.23	2.0928	50.0	(1,0,2)
43.23	2.0928	50.0	(2,0,1)
43.23	2.0928	50.0	(1,1,-1)
43.23	2.0928	50.0	(2,1,0)
43.23	2.0928	50.0	(0,1,2)
43.23	2.0928	50.0	(1,-1,-1)
45.26	2.0037	81.5	(0,2,0)
45.26	2.0037	40.8	(0,0,2)
45.26	2.0037	40.8	(2,0,0)
52.75	1.7352	1.4	(2,0,2)
52.75	1.7352	1.4	(2,2,0)
52.75	1.7352	1.4	(0,2,2)
65.93	1.4168	7.3	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.22126

eV/atom

Energy/atom

-16.62734

eV/atom

Energy above Hull

0.0359

eV/atom

Uncorrected Energy

-16.6273

eV/atom

Volume/atom

13.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0298

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.048200

μB/Å³

Elastic Properties

K_VRH

0.000

GPa

G_VRH

19.627

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

0.000

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-110.328

Lame λ

-13.084

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.844

Family

Co-based Alloy

Matrix Element

Co · 0.667

Related Tasks

Related computation task IDs (5)

aaaciziz aaadqyll aaaemsfc aaaeupiv aaafwwhi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-929

Reference Citation

The crystal structure and related material properties of ZrCo2 were obtained from the Materials Project database (MP-ID: mp-929, 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_ZrCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90800912
_cell_length_b   4.90806129
_cell_length_c   4.90801039
_cell_angle_alpha   59.99972961
_cell_angle_beta   59.99920880
_cell_angle_gamma   59.99957919
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCo2
_chemical_formula_sum   'Zr2 Co4'
_cell_volume   83.59897427
_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
  Zr  Zr0  1  0.87499823  0.87501081  0.87500171  1.0
  Zr  Zr1  1  0.12500177  0.12498919  0.12499829  1.0
  Co  Co2  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co3  1  0.50000000  0.50000000  -0.00000000  1.0
  Co  Co4  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co5  1  0.50000000  0.00000000  0.50000000  1.0

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