Zr3Ga2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30684 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Zr3Ga2

MP-ID

mp-30684

Elements

Sites

Density

6.8867

g/cm³

Volume

199.22

Å³

Cell a

3.7042

Cell b

7.3337

Cell c

7.3337

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

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
24.02	3.7042	1.9	(1,0,0)
27.19	3.2797	1.9	(0,2,1)
29.64	3.0142	4.9	(1,1,1)
34.41	2.6060	46.7	(1,2,0)
34.59	2.5929	13.6	(0,2,2)
36.60	2.4555	100.0	(1,2,1)
38.83	2.3191	46.1	(0,3,1)
44.55	2.0340	9.4	(0,3,2)
46.18	1.9657	6.4	(1,3,1)
49.20	1.8521	17.2	(2,0,0)
49.73	1.8334	2.0	(0,4,0)
51.24	1.7829	4.3	(1,3,2)
51.37	1.7787	9.1	(0,4,1)
52.97	1.7286	3.6	(0,3,3)
56.08	1.6399	3.6	(0,4,2)
57.48	1.6034	11.3	(1,4,1)
58.96	1.5664	9.1	(1,3,3)
61.53	1.5071	4.9	(2,2,2)
61.88	1.4995	1.3	(1,4,2)
64.37	1.4472	19.9	(2,3,1)
64.82	1.4383	2.0	(0,5,1)
68.52	1.3694	5.0	(2,3,2)
70.20	1.3407	13.7	(1,5,1)
72.55	1.3030	1.2	(2,4,0)

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Energy Properties

Formation Energy/atom

-0.61828

eV/atom

Energy/atom

-18.84527

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8453

eV/atom

Volume/atom

19.92

Å³

c/a Ratio

1.9798

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0017

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

111.017

GPa

G_VRH

66.922

GPa

Young's Modulus E

167.175

GPa

Poisson Ratio ν

0.249

Pugh Ratio K/G

1.659

Vickers Hardness Est.

9.936

GPa

Ductility

Ductile

Anisotropy

0.377

Lame λ

66.402

GPa

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

0.832

Family

Zr-based Alloy

Matrix Element

Zr · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3770

Homogeneous Poisson ν

0.2490

Debye Temperature

379.9

Sound Velocity

3,460.4

m/s

Homogeneity

0.2490

Related Tasks

Related computation task IDs (5)

aaadndbi aaadsxmp aaaemqis aaaeualf aaafixov

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30684

Reference Citation

The crystal structure and related material properties of Zr3Ga2 were obtained from the Materials Project database (MP-ID: mp-30684, 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_Zr3Ga2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.70419811
_cell_length_b   7.33371839
_cell_length_c   7.33371839
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ga2
_chemical_formula_sum   'Zr6 Ga4'
_cell_volume   199.22446280
_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  0.00000000  -0.00000000  0.00000000  1.0
  Zr  Zr1  1  0.00000000  0.50000000  0.50000000  1.0
  Zr  Zr2  1  0.50000000  0.17654120  0.67654120  1.0
  Zr  Zr3  1  0.50000000  0.32345880  0.17654120  1.0
  Zr  Zr4  1  0.50000000  0.67654120  0.82345880  1.0
  Zr  Zr5  1  0.50000000  0.82345880  0.32345880  1.0
  Ga  Ga6  1  -0.00000000  0.37697390  0.87697390  1.0
  Ga  Ga7  1  0.00000000  0.12302610  0.37697390  1.0
  Ga  Ga8  1  -0.00000000  0.87697390  0.62302610  1.0
  Ga  Ga9  1  0.00000000  0.62302610  0.12302610  1.0

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