Mg4Si7

传统材料 TRA

MP-ID: mp-1074146 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si7

MP-ID

mp-1074146

Elements

Sites

Density

2.3491

g/cm³

Volume

415.38

Å³

Cell a

3.9967

Cell b

8.4268

Cell c

12.4659

α Angle

84.10

β Angle

84.49

γ Angle

87.25

Space Group

Point Group

Crystal System

Triclinic

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
7.16	12.3477	30.9	(0,0,1)
10.56	8.3759	5.9	(0,1,0)
12.17	7.2732	5.6	(0,1,1)
13.35	6.6341	3.5	(0,1,-1)
16.98	5.2220	2.5	(0,1,2)
18.68	4.7508	1.2	(0,1,-2)
21.22	4.1880	14.7	(0,2,0)
21.59	4.1159	10.4	(0,0,3)
21.72	4.0908	4.2	(0,2,1)
22.86	3.8894	2.1	(1,0,1)
23.09	3.8521	8.0	(0,2,-1)
24.14	3.6868	2.1	(1,0,-1)
24.41	3.6462	1.6	(1,1,0)
24.48	3.6366	16.4	(0,2,2)
24.56	3.6242	21.9	(1,1,1)
25.03	3.5576	4.8	(0,1,-3)
25.16	3.5389	10.2	(1,-1,0)
25.51	3.4911	1.7	(1,0,2)
25.91	3.4384	19.6	(1,-1,1)
26.35	3.3822	22.2	(1,1,-1)
26.48	3.3666	14.9	(1,-1,-1)
26.77	3.3302	5.5	(1,1,2)
26.88	3.3170	3.4	(0,2,-2)
27.78	3.2111	1.6	(1,0,-2)

Get direct link

Energy Properties

Formation Energy/atom

0.17911

eV/atom

Energy/atom

-3.86626

eV/atom

Energy above Hull

0.2384

eV/atom

Uncorrected Energy

-3.9114

eV/atom

Volume/atom

18.88

Å³

c/a Ratio

3.1191

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.636

Element Family

N/A

Solute Fraction

0.364

Interstitial Fraction

0.636

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.527

Family

Binary Alloy

Matrix Element

Si · 0.636

Related Tasks

Related computation task IDs (2)

aaacjdav aaadzgrw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074146

Reference Citation

The crystal structure and related material properties of Mg4Si7 were obtained from the Materials Project database (MP-ID: mp-1074146, 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_Mg4Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99670500
_cell_length_b   8.42678123
_cell_length_c   12.46590128
_cell_angle_alpha   84.10157454
_cell_angle_beta   84.49256903
_cell_angle_gamma   87.24662499
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si7
_chemical_formula_sum   'Mg8 Si14'
_cell_volume   415.38383984
_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  0.17009000  0.94380900  0.02858400  1.0
  Mg  Mg1  1  0.26204000  0.29609900  0.46843200  1.0
  Mg  Mg2  1  0.71346900  0.19485000  0.68038200  1.0
  Mg  Mg3  1  0.76863500  0.61078700  0.34686900  1.0
  Mg  Mg4  1  0.33150600  0.47540700  0.18601900  1.0
  Mg  Mg5  1  0.18861500  0.67015100  0.78800600  1.0
  Mg  Mg6  1  0.70558800  0.58895500  0.58829700  1.0
  Mg  Mg7  1  0.71425100  0.99299100  0.39203900  1.0
  Si  Si8  1  0.71882300  0.22051800  0.10801800  1.0
  Si  Si9  1  0.54870700  0.65238200  0.97559900  1.0
  Si  Si10  1  0.72090900  0.89568300  0.86292100  1.0
  Si  Si11  1  0.04807500  0.48134800  0.99274900  1.0
  Si  Si12  1  0.22153100  0.75208800  0.45159500  1.0
  Si  Si13  1  0.20737600  0.96692500  0.57073000  1.0
  Si  Si14  1  0.15488600  0.30118100  0.85579900  1.0
  Si  Si15  1  0.71606400  0.74987800  0.14435200  1.0
  Si  Si16  1  0.20129100  0.12745300  0.21239000  1.0
  Si  Si17  1  0.65146700  0.15713500  0.92182100  1.0
  Si  Si18  1  0.20074700  0.40674400  0.67108500  1.0
  Si  Si19  1  0.82518700  0.30360200  0.31550000  1.0
  Si  Si20  1  0.24314700  0.84274500  0.25867100  1.0
  Si  Si21  1  0.69133600  0.87293700  0.67654100  1.0

Get direct link