Mg2Cu

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1052023 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Mg2Cu

MP-ID

mp-1052023

Elements

Sites

Density

3.5080

g/cm³

Volume

106.18

Å³

Cell a

5.2147

Cell b

5.2147

Cell c

5.2147

α Angle

120.31

β Angle

104.25

γ Angle

104.42

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

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
19.63	4.5232	100.0	(0,1,-1)
27.87	3.2015	12.2	(1,-1,1)
27.92	3.1953	12.1	(1,1,-1)
34.57	2.5949	1.2	(1,-1,-1)
35.83	2.5064	20.1	(1,-2,1)
35.86	2.5042	20.1	(1,1,-2)
39.86	2.2616	34.6	(0,2,-2)
40.06	2.2508	66.4	(2,-1,-1)
44.77	2.0244	31.9	(1,-2,2)
44.84	2.0213	31.7	(1,2,-2)
44.97	2.0159	32.2	(2,-2,0)
45.00	2.0143	32.1	(2,0,-2)
53.77	1.7049	12.3	(3,-1,-1)
57.58	1.6007	1.6	(2,-2,2)
57.70	1.5976	1.6	(2,2,-2)
57.76	1.5961	6.0	(3,-2,0)
57.82	1.5946	6.0	(3,0,-2)
62.43	1.4876	3.9	(2,-3,2)
62.54	1.4853	3.9	(2,2,-3)
62.76	1.4806	3.6	(3,-2,-1)
62.78	1.4801	3.6	(3,-1,-2)
65.18	1.4312	7.1	(1,-3,3)
65.27	1.4295	7.1	(1,3,-3)
68.92	1.3624	7.8	(3,-3,1)

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Energy Properties

Formation Energy/atom

-0.07828

eV/atom

Energy/atom

-6.47341

eV/atom

Energy above Hull

0.0092

eV/atom

Uncorrected Energy

-6.4734

eV/atom

Volume/atom

17.70

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

59.925

GPa

G_VRH

25.405

GPa

Young's Modulus E

66.778

GPa

Poisson Ratio ν

0.314

Pugh Ratio K/G

2.359

Vickers Hardness Est.

1.863

GPa

Ductility

Brittle

Anisotropy

2.810

Lame λ

42.988

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 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

0.861

Family

Mg-based Alloy

Matrix Element

Mg · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.8100

Homogeneous Poisson ν

0.3140

Debye Temperature

343.9

Sound Velocity

3,011.4

m/s

Homogeneity

0.3140

Related Tasks

Related computation task IDs (2)

aaachwho aaaemovp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1052023

Reference Citation

The crystal structure and related material properties of Mg2Cu were obtained from the Materials Project database (MP-ID: mp-1052023, 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_Mg2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21466743
_cell_length_b   5.21466743
_cell_length_c   5.21466743
_cell_angle_alpha   120.31482804
_cell_angle_beta   104.25078804
_cell_angle_gamma   104.42321552
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Cu
_chemical_formula_sum   'Mg4 Cu2'
_cell_volume   106.17945019
_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  0.50006461  0.83211108  0.66795453  1.0
  Mg  Mg1  1  0.49993539  0.16788892  0.33204547  1.0
  Mg  Mg2  1  0.16415655  0.33211108  0.83204547  1.0
  Mg  Mg3  1  0.83584345  0.66788892  0.16795453  1.0
  Cu  Cu4  1  -0.00000000  0.25000000  0.25000000  1.0
  Cu  Cu5  1  -0.00000000  0.75000000  0.75000000  1.0

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