Zr3Co

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30619 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Zr3Co

MP-ID

mp-30619

Elements

Sites

Density

6.9820

g/cm³

Volume

158.21

Å³

Cell a

3.2441

Cell b

5.6073

Cell c

9.0858

α Angle

90.00

β Angle

90.00

γ Angle

106.81

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
16.52	5.3676	6.9	(0,1,0)
28.75	3.1054	2.8	(1,-1,0)
30.42	2.9385	5.6	(1,-1,1)
33.39	2.6838	28.3	(0,2,0)
33.99	2.6377	82.7	(0,1,3)
34.86	2.5738	26.5	(0,2,1)
35.00	2.5637	100.0	(1,-1,2)
37.42	2.4034	9.0	(1,-2,0)
37.42	2.4034	9.0	(1,1,0)
38.76	2.3235	38.6	(1,-2,1)
38.76	2.3235	38.6	(1,1,1)
38.98	2.3107	19.8	(0,2,2)
39.68	2.2714	16.5	(0,0,4)
41.66	2.1682	34.4	(1,-1,3)
42.55	2.1244	18.7	(1,-2,2)
42.55	2.1244	18.7	(1,1,2)
45.14	2.0086	4.2	(0,2,3)
48.35	1.8826	1.7	(1,-2,3)
48.35	1.8826	1.7	(1,1,3)
49.73	1.8333	3.1	(1,-1,4)
49.73	1.8333	3.1	(1,0,4)
52.06	1.7566	1.6	(1,-3,1)
52.06	1.7566	1.6	(1,2,1)
53.22	1.7212	6.0	(0,1,5)

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Energy Properties

Formation Energy/atom

-0.14823

eV/atom

Energy/atom

-20.51913

eV/atom

Energy above Hull

0.0170

eV/atom

Uncorrected Energy

-20.5191

eV/atom

Volume/atom

19.78

Å³

c/a Ratio

2.8007

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

103.802

GPa

G_VRH

35.813

GPa

Young's Modulus E

96.357

GPa

Poisson Ratio ν

0.345

Pugh Ratio K/G

2.898

Vickers Hardness Est.

1.671

GPa

Ductility

Brittle

Anisotropy

0.189

Lame λ

79.927

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.875

Family

Zr-based Alloy

Matrix Element

Zr · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1890

Homogeneous Poisson ν

0.3450

Debye Temperature

280.1

Sound Velocity

2,544.7

m/s

Homogeneity

0.3450

Related Tasks

Related computation task IDs (5)

aaadmpef aaadrdfg aaaemrgb aaaeuufw aaafsqzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30619

Reference Citation

The crystal structure and related material properties of Zr3Co were obtained from the Materials Project database (MP-ID: mp-30619, 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_Zr3Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24406649
_cell_length_b   5.60728838
_cell_length_c   9.08576181
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   106.81440614
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Co
_chemical_formula_sum   'Zr6 Co2'
_cell_volume   158.20780564
_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  0.41467965  0.82935830  0.75000000  1.0
  Zr  Zr1  1  0.58532035  0.17064170  0.25000000  1.0
  Zr  Zr2  1  0.13467577  0.26935254  0.94223347  1.0
  Zr  Zr3  1  0.86532423  0.73064746  0.05776653  1.0
  Zr  Zr4  1  0.86532423  0.73064746  0.44223347  1.0
  Zr  Zr5  1  0.13467577  0.26935254  0.55776653  1.0
  Co  Co6  1  0.72382025  0.44763950  0.75000000  1.0
  Co  Co7  1  0.27617975  0.55236050  0.25000000  1.0

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