Zr2Ga3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30686 · Space group: Fdd2 (#43)

Materials Project API

Basic Information

Formula

Zr2Ga3

MP-ID

mp-30686

Elements

Sites

Density

7.2540

g/cm³

Volume

179.29

Å³

Cell a

5.4676

Cell b

5.4676

Cell c

7.4258

α Angle

100.74

β Angle

100.74

γ Angle

119.60

Space Group

Fdd2

Point Group

mm2

Crystal System

Orthorhombic

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
19.75	4.4946	1.1	(1,0,-1)
26.98	3.3052	2.0	(1,0,-2)
26.98	3.3052	2.0	(1,0,1)
32.13	2.7858	12.6	(1,-1,-2)
32.13	2.7858	12.6	(1,-1,2)
33.42	2.6816	23.7	(1,-2,0)
33.42	2.6816	7.9	(2,-1,0)
35.13	2.5547	39.2	(1,1,-2)
37.70	2.3863	100.0	(1,0,-3)
37.70	2.3863	33.3	(1,0,2)
37.85	2.3770	26.7	(0,2,-1)
37.85	2.3770	26.7	(2,0,-1)
38.30	2.3499	86.8	(2,-1,1)
40.12	2.2473	60.8	(2,0,-2)
40.12	2.2473	20.3	(2,0,0)
40.35	2.2353	63.8	(2,-2,1)
43.79	2.0675	3.1	(1,-1,-3)
43.79	2.0675	3.1	(1,-1,3)
46.39	1.9572	9.2	(2,0,-3)
46.39	1.9572	3.1	(2,0,1)
46.59	1.9492	2.7	(2,-2,-2)
46.59	1.9492	2.7	(2,-2,2)
46.78	1.9419	13.1	(2,-1,-3)
46.78	1.9419	4.4	(2,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.69123

eV/atom

Energy/atom

-16.65682

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.6568

eV/atom

Volume/atom

17.93

Å³

c/a Ratio

1.3582

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

110.808

GPa

G_VRH

67.469

GPa

Young's Modulus E

168.257

GPa

Poisson Ratio ν

0.247

Pugh Ratio K/G

1.642

Vickers Hardness Est.

10.151

GPa

Ductility

Ductile

Anisotropy

0.069

Lame λ

65.829

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 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

0.667

Family

Binary Alloy

Matrix Element

Ga · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0690

Homogeneous Poisson ν

0.2470

Debye Temperature

384.9

Sound Velocity

3,384.6

m/s

Homogeneity

0.2470

Related Tasks

Related computation task IDs (5)

aaadndyh aaadspes aaaemqrs aaaetpke aaafcsbc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30686

Reference Citation

The crystal structure and related material properties of Zr2Ga3 were obtained from the Materials Project database (MP-ID: mp-30686, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zr2Ga3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46760223
_cell_length_b   5.46760292
_cell_length_c   7.42579765
_cell_angle_alpha   100.73693124
_cell_angle_beta   100.73694002
_cell_angle_gamma   119.60088675
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ga3
_chemical_formula_sum   'Zr4 Ga6'
_cell_volume   179.29254198
_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  0.11262457  0.75467182  0.89583835  1.0
  Zr  Zr1  1  0.85883547  0.21678622  0.10416165  1.0
  Zr  Zr2  1  0.00467182  0.86262557  0.39583835  1.0
  Zr  Zr3  1  0.46678622  0.60883547  0.60416165  1.0
  Ga  Ga4  1  0.59549173  0.59549173  0.00000000  1.0
  Ga  Ga5  1  0.84549173  0.34549173  0.50000000  1.0
  Ga  Ga6  1  0.52277788  0.16330903  0.73303767  1.0
  Ga  Ga7  1  0.43027036  0.78973820  0.26696233  1.0
  Ga  Ga8  1  0.41330903  0.27277788  0.23303767  1.0
  Ga  Ga9  1  0.03973820  0.18027036  0.76696233  1.0

Get direct link