MgCuGe

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1018798 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

MgCuGe

MP-ID

mp-1018798

Elements

Sites

Density

5.1956

g/cm³

Volume

102.59

Å³

Cell a

4.0053

Cell b

4.0053

Cell c

6.3948

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

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
13.85	6.3948	17.5	(0,0,1)
27.90	3.1974	29.0	(0,0,2)
31.59	2.8322	98.1	(1,1,0)
34.64	2.5896	68.1	(1,1,1)
35.94	2.4988	3.9	(1,0,2)
42.41	2.1316	36.0	(0,0,3)
42.65	2.1201	100.0	(1,1,2)
45.28	2.0027	72.6	(2,0,0)
47.58	1.9111	3.4	(2,0,1)
48.37	1.8817	2.9	(1,0,3)
53.83	1.7031	30.9	(1,1,3)
54.03	1.6972	17.5	(2,0,2)
59.12	1.5627	2.0	(2,1,2)
63.77	1.4595	40.6	(2,0,3)
65.97	1.4161	22.3	(2,2,0)
67.78	1.3826	1.1	(2,2,1)
68.41	1.3713	1.8	(2,1,3)
73.08	1.2948	6.8	(2,2,2)
74.14	1.2790	2.8	(0,0,5)
74.99	1.2666	14.8	(3,1,0)
76.70	1.2425	12.2	(3,1,1)
78.51	1.2184	2.6	(1,0,5)
81.63	1.1795	19.4	(2,2,3)
81.79	1.1776	26.9	(3,1,2)

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Energy Properties

Formation Energy/atom

0.05752

eV/atom

Energy/atom

-9.57184

eV/atom

Energy above Hull

0.2583

eV/atom

Uncorrected Energy

-3.3624

eV/atom

Volume/atom

17.10

Å³

c/a Ratio

1.5966

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

61.964

GPa

G_VRH

-23.133

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-2.679

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.088

Lame λ

77.386

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.4365

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.506%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3074

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.361

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacgaib aaadsmyq aaaeyqbf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018798

Reference Citation

The crystal structure and related material properties of MgCuGe were obtained from the Materials Project database (MP-ID: mp-1018798, 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_MgCuGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00530200
_cell_length_b   4.00530200
_cell_length_c   6.39475300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuGe
_chemical_formula_sum   'Mg2 Cu2 Ge2'
_cell_volume   102.58746761
_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  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.00000000  0.50000000  0.29804200  1.0
  Cu  Cu3  1  0.50000000  0.00000000  0.70195800  1.0
  Ge  Ge4  1  0.00000000  0.50000000  0.67798200  1.0
  Ge  Ge5  1  0.50000000  0.00000000  0.32201800  1.0

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