ZrGa3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30685 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

ZrGa3

MP-ID

mp-30685

Elements

Sites

Density

7.2587

g/cm³

Volume

68.72

Å³

Cell a

3.8862

Cell b

3.8862

Cell c

5.3157

α Angle

111.44

β Angle

111.44

γ Angle

90.00

Space Group

I4/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 20)

2θ	d (Å)	I	hkl
24.91	3.5739	1.3	(0,1,0)
38.26	2.3523	33.3	(1,1,0)
38.26	2.3523	100.0	(1,-1,1)
39.61	2.2752	30.2	(0,0,2)
46.75	1.9431	37.2	(2,0,-1)
62.90	1.4776	14.8	(2,0,1)
62.90	1.4776	7.4	(0,2,-3)
62.90	1.4776	7.4	(2,0,-3)
68.26	1.3740	5.7	(2,2,-2)
68.26	1.3740	5.7	(2,-2,0)
70.98	1.3279	10.2	(1,1,2)
70.98	1.3279	5.1	(1,-1,-3)
70.98	1.3279	5.1	(1,1,-4)
81.05	1.1864	7.0	(3,1,-1)
81.05	1.1864	17.5	(3,-1,0)
81.05	1.1864	3.5	(3,-1,-2)
81.91	1.1761	3.4	(2,2,0)
81.91	1.1761	6.8	(2,-2,2)
81.91	1.1761	3.4	(2,-2,-2)
85.33	1.1376	3.1	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.51331

eV/atom

Energy/atom

-14.78284

eV/atom

Energy above Hull

0.0130

eV/atom

Uncorrected Energy

-14.7828

eV/atom

Volume/atom

17.18

Å³

c/a Ratio

1.3679

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

97.364

GPa

G_VRH

72.855

GPa

Young's Modulus E

174.932

GPa

Poisson Ratio ν

0.201

Pugh Ratio K/G

1.336

Vickers Hardness Est.

14.507

GPa

Ductility

Ductile

Anisotropy

0.402

Lame λ

48.794

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 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

0.713

Family

Binary Alloy

Matrix Element

Ga · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4020

Homogeneous Poisson ν

0.2010

Debye Temperature

403.5

Sound Velocity

3,497.7

m/s

Homogeneity

0.2010

Related Tasks

Related computation task IDs (5)

aaadmtzu aaadstph aaaehcvu aaaeutrx aaafwxpq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30685

Reference Citation

The crystal structure and related material properties of ZrGa3 were obtained from the Materials Project database (MP-ID: mp-30685, 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_ZrGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88615139
_cell_length_b   3.88615132
_cell_length_c   5.31567364
_cell_angle_alpha   111.44063587
_cell_angle_beta   111.44062586
_cell_angle_gamma   89.99999080
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGa3
_chemical_formula_sum   'Zr1 Ga3'
_cell_volume   68.71954055
_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  0.00000000  -0.00000000  -0.00000000  1.0
  Ga  Ga1  1  0.75000000  0.25000000  0.50000000  1.0
  Ga  Ga2  1  0.50000000  0.50000000  -0.00000000  1.0
  Ga  Ga3  1  0.25000000  0.75000000  0.50000000  1.0

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