Zr3Cd2

Traditional Materials TRA

MP-ID: mp-636095 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Zr3Cd2

MP-ID

mp-636095

Elements

Sites

Density

5.0304

g/cm³

Volume

164.55

Å³

Cell a

5.6063

Cell b

5.6063

Cell c

5.2355

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
15.81	5.6063	38.6	(1,0,0)
16.94	5.2355	73.8	(0,0,1)
22.43	3.9642	17.3	(1,1,0)
23.25	3.8264	15.3	(1,0,1)
28.24	3.1605	9.3	(1,1,1)
31.93	2.8031	100.0	(2,0,0)
34.25	2.6178	41.3	(0,0,2)
35.82	2.5072	10.5	(2,1,0)
36.35	2.4712	42.1	(2,0,1)
37.93	2.3719	9.0	(1,0,2)
39.87	2.2613	7.2	(2,1,1)
41.33	2.1845	7.0	(1,1,2)
45.78	1.9821	35.8	(2,2,0)
47.52	1.9132	63.9	(2,0,2)
48.73	1.8688	2.1	(3,0,0)
49.15	1.8537	17.4	(2,2,1)
50.40	1.8107	7.6	(2,1,2)
51.55	1.7729	3.6	(3,1,0)
51.96	1.7600	1.6	(3,0,1)
52.43	1.7452	3.6	(0,0,3)
54.66	1.6792	2.8	(3,1,1)
55.12	1.6663	1.4	(1,0,3)
57.72	1.5973	1.2	(1,1,3)
58.40	1.5802	33.7	(2,2,2)

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Energy Properties

Formation Energy/atom

1.14969

eV/atom

Energy/atom

-20.54218

eV/atom

Energy above Hull

1.2876

eV/atom

Uncorrected Energy

-4.3256

eV/atom

Volume/atom

32.91

Å³

c/a Ratio

0.9339

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.552

Family

Zr-based Alloy

Matrix Element

Zr · 0.600

Related Tasks

Related computation task IDs (5)

aaacwaqm aaadmskt aaadrbof aaaeusjw aaafdgkp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-636095

Reference Citation

The crystal structure and related material properties of Zr3Cd2 were obtained from the Materials Project database (MP-ID: mp-636095, 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_Zr3Cd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60626900
_cell_length_b   5.60626900
_cell_length_c   5.23551600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Cd2
_chemical_formula_sum   'Zr3 Cd2'
_cell_volume   164.55358776
_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  0.50000000  0.50000000  0.00000000  1.0
  Zr  Zr1  1  0.00000000  0.50000000  0.00000000  1.0
  Zr  Zr2  1  0.50000000  0.00000000  0.00000000  1.0
  Cd  Cd3  1  0.00000000  0.00000000  0.00000000  1.0
  Cd  Cd4  1  0.00000000  0.00000000  0.50000000  1.0

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