GaCu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865798 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

GaCu3

MP-ID

mp-865798

Elements

Sites

Density

8.9347

g/cm³

Volume

96.78

Å³

Cell a

5.1574

Cell b

5.1574

Cell c

4.2012

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
40.39	2.2333	24.7	(2,0,-2,0)
40.39	2.2333	24.7	(0,2,-2,0)
40.39	2.2332	24.7	(2,-2,0,0)
43.06	2.1006	81.6	(0,0,0,2)
46.03	1.9720	100.0	(2,0,-2,1)
46.03	1.9720	100.0	(0,2,-2,1)
46.03	1.9719	100.0	(2,-2,0,1)
60.51	1.5301	27.8	(2,0,-2,2)
60.51	1.5301	7.0	(2,-2,0,-2)
60.51	1.5301	7.0	(2,-2,0,2)
73.44	1.2894	15.0	(2,2,-4,0)
73.44	1.2894	15.0	(4,-2,-2,0)
73.44	1.2894	15.0	(2,-4,2,0)
81.05	1.1864	8.4	(2,0,-2,3)
81.05	1.1864	25.3	(2,0,-2,-3)
81.05	1.1864	16.9	(2,-2,0,3)
87.32	1.1166	2.3	(4,0,-4,0)
87.32	1.1166	2.3	(0,4,-4,0)
87.33	1.1166	2.3	(4,-4,0,0)
89.10	1.0989	17.8	(2,2,-4,2)
89.10	1.0989	17.8	(4,-2,-2,2)
89.10	1.0989	17.8	(2,-4,2,2)

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Energy Properties

Formation Energy/atom

-0.10199

eV/atom

Energy/atom

-11.09778

eV/atom

Energy above Hull

0.0022

eV/atom

Uncorrected Energy

-11.0978

eV/atom

Volume/atom

12.10

Å³

c/a Ratio

0.8146

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

124.561

GPa

G_VRH

45.438

GPa

Young's Modulus E

121.536

GPa

Poisson Ratio ν

0.337

Pugh Ratio K/G

2.741

Vickers Hardness Est.

2.731

GPa

Ductility

Brittle

Anisotropy

0.214

Lame λ

94.269

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 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

0.885

Family

Cu-based Alloy

Matrix Element

Cu · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2140

Homogeneous Poisson ν

0.3370

Debye Temperature

328.2

Sound Velocity

2,531.2

m/s

Homogeneity

0.3370

Related Tasks

Related computation task IDs (5)

aaadoptg aaadvqlg aaaekxmf aaaesqeh aaafbmqj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865798

Reference Citation

The crystal structure and related material properties of GaCu3 were obtained from the Materials Project database (MP-ID: mp-865798, 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_GaCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15739309
_cell_length_b   5.15739216
_cell_length_c   4.20124485
_cell_angle_alpha   89.99999977
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99813626
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCu3
_chemical_formula_sum   'Ga2 Cu6'
_cell_volume   96.77811763
_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
  Ga  Ga0  1  0.33333389  0.66666766  0.74999985  1.0
  Ga  Ga1  1  0.66666682  0.33333328  0.24999930  1.0
  Cu  Cu2  1  0.16539095  0.33077866  0.24999902  1.0
  Cu  Cu3  1  0.66921964  0.83460820  0.24999915  1.0
  Cu  Cu4  1  0.16538632  0.83461358  0.24999907  1.0
  Cu  Cu5  1  0.83460745  0.66922147  0.74999994  1.0
  Cu  Cu6  1  0.33078037  0.16539270  0.74999981  1.0
  Cu  Cu7  1  0.83461456  0.16538744  0.74999986  1.0

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