Zr2Cd

传统材料 TRA 弹性数据 ELA

MP-ID: mp-1018104 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Zr2Cd

MP-ID

mp-1018104

Elements

Sites

Density

7.3234

g/cm³

Volume

66.86

Å³

Cell a

3.0905

Cell b

3.0905

Cell c

7.3305

α Angle

102.10

β Angle

102.10

γ Angle

90.16

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
12.65	6.9998	1.4	(0,0,1)
25.45	3.4999	1.1	(0,0,2)
34.81	2.5773	50.1	(0,1,1)
34.81	2.5773	50.1	(1,0,1)
34.83	2.5760	100.0	(1,0,-2)
38.59	2.3333	37.3	(0,0,3)
41.25	2.1883	30.9	(1,-1,0)
41.37	2.1823	30.7	(1,1,-1)
57.76	1.5962	11.0	(1,-1,-3)
57.76	1.5962	11.0	(1,-1,3)
57.83	1.5945	11.0	(1,1,2)
57.88	1.5932	11.0	(1,1,-4)
59.85	1.5453	9.9	(0,2,-1)
59.85	1.5453	9.9	(2,0,-1)
67.38	1.3898	6.8	(0,1,4)
67.38	1.3898	6.8	(1,0,4)
67.42	1.3891	6.8	(1,0,-5)
67.42	1.3891	6.8	(0,1,-5)
71.06	1.3267	5.8	(1,-2,-1)
71.06	1.3267	5.8	(2,-1,1)
71.07	1.3265	11.6	(2,-1,-2)
71.21	1.3241	5.8	(1,2,0)
71.21	1.3241	5.8	(2,1,0)
71.24	1.3236	5.8	(1,2,-3)

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Energy Properties

Formation Energy/atom

-0.13605

eV/atom

Energy/atom

-22.00424

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.0042

eV/atom

Volume/atom

22.29

Å³

c/a Ratio

2.3719

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

78.996

GPa

G_VRH

32.238

GPa

Young's Modulus E

85.133

GPa

Poisson Ratio ν

0.320

Pugh Ratio K/G

2.450

Vickers Hardness Est.

2.346

GPa

Ductility

Brittle

Anisotropy

1.691

Lame λ

57.504

GPa

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.788

Family

Zr-based Alloy

Matrix Element

Zr · 0.667

Elasticity Features

ELA

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.6910

Homogeneous Poisson ν

0.3200

Debye Temperature

248.5

Sound Velocity

2,349.7

m/s

Homogeneity

0.3200

Related Tasks

Related computation task IDs (5)

aaacilpg aaadrmqt aaaegynw aaaeungy aaafwycv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018104

Reference Citation

The crystal structure and related material properties of Zr2Cd were obtained from the Materials Project database (MP-ID: mp-1018104, 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_Zr2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09052699
_cell_length_b   3.09052805
_cell_length_c   7.33051821
_cell_angle_alpha   102.10431485
_cell_angle_beta   102.10433355
_cell_angle_gamma   90.15779070
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Cd
_chemical_formula_sum   'Zr2 Cd1'
_cell_volume   66.85774340
_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
  Zr  Zr0  1  0.66909592  0.66909592  0.33774133  1.0
  Zr  Zr1  1  0.33087533  0.33087533  0.66219592  1.0
  Cd  Cd2  1  0.00002875  0.00002875  0.00006275  1.0

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