ZrGa2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30683 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

ZrGa2

MP-ID

mp-30683

Elements

Sites

Density

7.2126

g/cm³

Volume

106.21

Å³

Cell a

3.9848

Cell b

4.1274

Cell c

6.7574

α Angle

90.00

β Angle

107.12

γ Angle

90.00

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
21.53	4.1274	1.7	(0,1,0)
23.36	3.8083	1.8	(1,0,0)
23.37	3.8072	1.8	(1,0,-1)
25.61	3.4778	1.5	(0,1,1)
35.29	2.5432	7.6	(0,1,2)
37.69	2.3866	100.0	(1,1,1)
37.71	2.3858	99.9	(1,1,-2)
41.66	2.1681	2.3	(1,0,2)
41.68	2.1671	2.3	(1,0,-3)
41.97	2.1527	31.0	(0,0,3)
43.87	2.0637	34.1	(0,2,0)
45.53	1.9924	30.5	(2,0,-1)
54.82	1.6747	2.3	(1,0,3)
54.84	1.6740	2.3	(1,0,-4)
58.87	1.5687	1.7	(2,1,1)
58.90	1.5681	1.7	(2,1,-3)
61.69	1.5036	3.8	(0,1,4)
62.09	1.4948	1.4	(1,2,2)
62.33	1.4897	18.5	(0,2,3)
63.62	1.4626	8.7	(2,0,2)
63.65	1.4619	8.7	(2,0,-4)
65.07	1.4334	20.2	(2,2,-1)
72.72	1.3004	1.9	(1,2,3)
72.74	1.3001	1.9	(1,2,-4)

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Energy Properties

Formation Energy/atom

-0.61902

eV/atom

Energy/atom

-15.83080

eV/atom

Energy above Hull

0.0080

eV/atom

Uncorrected Energy

-15.8308

eV/atom

Volume/atom

17.70

Å³

c/a Ratio

1.6958

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

99.541

GPa

G_VRH

62.966

GPa

Young's Modulus E

156.004

GPa

Poisson Ratio ν

0.239

Pugh Ratio K/G

1.581

Vickers Hardness Est.

10.207

GPa

Ductility

Ductile

Anisotropy

0.141

Lame λ

57.564

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.697

Family

Binary Alloy

Matrix Element

Ga · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1410

Homogeneous Poisson ν

0.2390

Debye Temperature

374.1

Sound Velocity

3,276.0

m/s

Homogeneity

0.2390

Related Tasks

Related computation task IDs (5)

aaadmucc aaaeijas aaaeuorg aaafaefy aaafcazr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30683

Reference Citation

The crystal structure and related material properties of ZrGa2 were obtained from the Materials Project database (MP-ID: mp-30683, 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_ZrGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98483322
_cell_length_b   4.12734508
_cell_length_c   6.75735286
_cell_angle_alpha   89.99999947
_cell_angle_beta   107.11950014
_cell_angle_gamma   90.00000063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGa2
_chemical_formula_sum   'Zr2 Ga4'
_cell_volume   106.21256113
_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  0.64959412  -0.00000000  0.29921531  1.0
  Zr  Zr1  1  0.35040588  0.00000001  0.70078469  1.0
  Ga  Ga2  1  0.00000000  -0.00000000  0.00000000  1.0
  Ga  Ga3  1  0.50000000  0.50000000  1.00000000  1.0
  Ga  Ga4  1  0.82185524  0.50000000  0.64358349  1.0
  Ga  Ga5  1  0.17814476  0.50000000  0.35641650  1.0

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