ZrGa

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30682 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

ZrGa

MP-ID

mp-30682

Elements

Sites

Density

6.9570

g/cm³

Volume

153.66

Å³

Cell a

3.8732

Cell b

3.8732

Cell c

10.6030

α Angle

100.52

β Angle

100.52

γ Angle

90.00

Space Group

I4_1/amd

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
17.31	5.1216	6.6	(0,0,2)
31.79	2.8147	9.1	(1,0,-3)
31.79	2.8147	9.1	(0,1,-3)
31.79	2.8146	18.2	(1,0,2)
33.88	2.6458	50.1	(1,1,-2)
33.88	2.6458	100.0	(1,-1,1)
33.88	2.6458	49.9	(1,1,0)
35.04	2.5608	49.3	(0,0,4)
38.56	2.3350	17.8	(1,0,-4)
38.56	2.3350	17.9	(0,1,-4)
38.56	2.3350	35.8	(1,0,3)
42.30	2.1364	28.2	(1,1,-4)
42.30	2.1364	28.2	(1,-1,-3)
42.30	2.1364	28.2	(1,-1,3)
42.31	2.1364	28.3	(1,1,2)
46.26	1.9625	6.6	(1,0,-5)
46.26	1.9625	6.6	(0,1,-5)
46.26	1.9624	13.2	(1,0,4)
46.92	1.9366	46.3	(2,0,-1)
46.92	1.9366	46.3	(0,2,-1)
56.06	1.6405	2.2	(1,1,-6)
56.06	1.6405	2.1	(1,-1,-5)
56.06	1.6405	2.2	(1,-1,5)
56.06	1.6405	2.1	(1,1,4)

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Energy Properties

Formation Energy/atom

-0.73012

eV/atom

Energy/atom

-17.82640

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8264

eV/atom

Volume/atom

19.21

Å³

c/a Ratio

2.7375

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

113.596

GPa

G_VRH

75.217

GPa

Young's Modulus E

184.852

GPa

Poisson Ratio ν

0.229

Pugh Ratio K/G

1.510

Vickers Hardness Est.

12.459

GPa

Ductility

Ductile

Anisotropy

0.633

Lame λ

63.451

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.789

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6330

Homogeneous Poisson ν

0.2290

Debye Temperature

404.7

Sound Velocity

3,641.5

m/s

Homogeneity

0.2290

Related Tasks

Related computation task IDs (5)

aaadndif aaadsqmi aaaemprr aaaeubyz aaafiwem

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30682

Reference Citation

The crystal structure and related material properties of ZrGa were obtained from the Materials Project database (MP-ID: mp-30682, 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_ZrGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87319194
_cell_length_b   3.87319014
_cell_length_c   10.60299216
_cell_angle_alpha   100.52410983
_cell_angle_beta   100.52413151
_cell_angle_gamma   89.99994343
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGa
_chemical_formula_sum   'Zr4 Ga4'
_cell_volume   153.66391417
_cell_formula_units_Z   4
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  0.32205983  0.57199382  0.14421816  1.0
  Zr  Zr1  1  0.07201703  0.82207097  0.64425705  1.0
  Zr  Zr2  1  0.67796645  0.42802531  0.85581392  1.0
  Zr  Zr3  1  0.92797267  0.17790971  0.35571141  1.0
  Ga  Ga4  1  0.46042817  0.71035963  0.42056153  1.0
  Ga  Ga5  1  0.21036165  0.96044414  0.92055400  1.0
  Ga  Ga6  1  0.53955173  0.28963455  0.57944512  1.0
  Ga  Ga7  1  0.78964248  0.03955986  0.07943981  1.0

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