Mg3Ge

传统材料 TRA

MP-ID: mp-642855 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Mg3Ge

MP-ID

mp-642855

Elements

Sites

Density

2.7153

g/cm³

Volume

178.03

Å³

Cell a

6.9527

Cell b

6.9527

Cell c

4.2527

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/m

Point Group

6/m

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 24)

2θ	d (Å)	I	hkl
14.71	6.0212	71.6	(1,0,-1,0)
25.63	3.4763	15.8	(2,-1,-1,0)
25.63	3.4763	7.9	(1,1,-2,0)
25.65	3.4736	50.5	(1,0,-1,1)
29.67	3.0106	20.4	(2,0,-2,0)
33.29	2.6915	35.3	(2,-1,-1,1)
36.57	2.4572	100.0	(2,0,-2,1)
39.60	2.2758	16.5	(3,-1,-2,0)
42.52	2.1263	24.3	(0,0,0,2)
45.18	2.0071	31.8	(3,0,-3,0)
45.19	2.0065	54.6	(3,-1,-2,1)
45.23	2.0050	8.2	(1,0,-1,2)
50.30	1.8139	7.6	(2,-1,-1,2)
52.66	1.7382	7.1	(4,-2,-2,0)
52.70	1.7368	2.6	(2,-2,0,2)
52.70	1.7368	5.3	(2,0,-2,2)
54.99	1.6700	7.5	(4,-1,-3,0)
57.26	1.6090	1.2	(4,-2,-2,1)
59.47	1.5544	8.7	(4,-1,-3,1)
59.50	1.5537	9.6	(3,-1,-2,2)
61.61	1.5053	3.9	(4,0,-4,0)
63.77	1.4596	22.0	(3,0,-3,2)
65.81	1.4190	1.1	(4,0,-4,1)
67.85	1.3814	4.8	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.11605

eV/atom

Energy/atom

-6.71103

eV/atom

Energy above Hull

0.1419

eV/atom

Uncorrected Energy

-2.4158

eV/atom

Volume/atom

22.25

Å³

c/a Ratio

0.6117

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

35.005

GPa

G_VRH

-7.014

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-4.991

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.238

Lame λ

39.681

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.792

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (2)

aaadtbfz aaaeairw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642855

Reference Citation

The crystal structure and related material properties of Mg3Ge were obtained from the Materials Project database (MP-ID: mp-642855, 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

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Raw CIF Data

# generated using pymatgen
data_Mg3Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.95265624
_cell_length_b   6.95265624
_cell_length_c   4.25265200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000231
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ge
_chemical_formula_sum   'Mg6 Ge2'
_cell_volume   178.02950382
_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  0.62748600  0.71255500  0.75000000  1.0
  Mg  Mg1  1  0.28744500  0.91493000  0.75000000  1.0
  Mg  Mg2  1  0.08507000  0.37251400  0.75000000  1.0
  Mg  Mg3  1  0.37251400  0.28744500  0.25000000  1.0
  Mg  Mg4  1  0.71255500  0.08507000  0.25000000  1.0
  Mg  Mg5  1  0.91493000  0.62748600  0.25000000  1.0
  Ge  Ge6  1  0.66666700  0.33333300  0.75000000  1.0
  Ge  Ge7  1  0.33333300  0.66666700  0.25000000  1.0

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