MgCu2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1038 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

MgCu2

MP-ID

mp-1038

Elements

Sites

Density

5.9593

g/cm³

Volume

84.37

Å³

Cell a

4.9231

Cell b

4.9231

Cell c

4.9231

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
22.11	4.0197	45.7	(1,0,0)
22.11	4.0197	91.4	(1,1,1)
22.11	4.0197	45.7	(0,1,0)
36.50	2.4616	6.4	(2,1,1)
36.50	2.4616	3.2	(1,-1,0)
36.50	2.4616	9.6	(1,2,1)
43.09	2.0992	22.9	(2,1,0)
43.09	2.0992	45.8	(2,0,1)
43.09	2.0992	45.8	(2,2,1)
43.09	2.0992	91.6	(2,1,2)
43.09	2.0992	68.7	(1,2,0)
45.11	2.0099	50.0	(2,0,0)
45.11	2.0099	100.0	(2,2,2)
45.11	2.0099	50.0	(0,2,0)
52.58	1.7406	20.4	(2,2,0)
52.58	1.7406	40.7	(2,0,2)
57.72	1.5973	6.1	(3,1,1)
57.72	1.5973	3.1	(2,-1,0)
57.72	1.5973	6.1	(3,2,2)
57.72	1.5973	3.1	(1,-2,0)
57.72	1.5973	18.4	(2,3,2)
65.70	1.4212	1.1	(3,0,1)
65.70	1.4212	1.1	(3,3,2)
65.70	1.4212	1.1	(3,2,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.12409

eV/atom

Energy/atom

-8.74505

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.7451

eV/atom

Volume/atom

14.06

Å³

c/a Ratio

1.0000

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

91.482

GPa

G_VRH

42.440

GPa

Young's Modulus E

110.268

GPa

Poisson Ratio ν

0.299

Pugh Ratio K/G

2.156

Vickers Hardness Est.

4.295

GPa

Ductility

Brittle

Anisotropy

0.229

Lame λ

63.189

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 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

0.913

Family

Cu-based Alloy

Matrix Element

Cu · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2290

Homogeneous Poisson ν

0.2990

Debye Temperature

367.5

Sound Velocity

2,980.5

m/s

Homogeneity

0.2990

Related Tasks

Related computation task IDs (3)

aaacajfe aaadsbsj aaaehlqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1038

Reference Citation

The crystal structure and related material properties of MgCu2 were obtained from the Materials Project database (MP-ID: mp-1038, 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_MgCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92312043
_cell_length_b   4.92311095
_cell_length_c   4.92311092
_cell_angle_alpha   60.00000020
_cell_angle_beta   60.00006388
_cell_angle_gamma   60.00005056
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2
_chemical_formula_sum   'Mg2 Cu4'
_cell_volume   84.37330902
_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
  Mg  Mg0  1  0.87499900  0.87500000  0.87500000  1.0
  Mg  Mg1  1  0.12500100  0.12500000  0.12500000  1.0
  Cu  Cu2  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.50000000  -0.00000000  0.50000000  1.0
  Cu  Cu4  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link