Mg4Si7

传统材料 TRA

MP-ID: mp-1074135 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si7

MP-ID

mp-1074135

Elements

Sites

Density

2.4818

g/cm³

Volume

393.19

Å³

Cell a

6.8703

Cell b

3.9915

Cell c

14.9428

α Angle

99.08

β Angle

103.63

γ Angle

88.72

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
6.16	14.3415	7.7	(0,0,1)
12.34	7.1708	3.4	(0,0,2)
13.25	6.6835	4.7	(1,0,-1)
13.26	6.6759	6.9	(1,0,0)
15.87	5.5849	5.1	(1,0,-2)
20.14	4.4084	1.5	(1,0,-3)
20.19	4.3976	2.5	(1,0,2)
22.44	3.9625	8.5	(0,1,-1)
22.56	3.9410	6.7	(0,1,0)
24.00	3.7084	3.9	(0,1,-2)
24.34	3.6562	3.3	(0,1,1)
24.83	3.5854	2.2	(0,0,4)
25.34	3.5151	4.8	(1,0,3)
25.94	3.4343	7.4	(2,0,-1)
26.44	3.3709	4.7	(1,1,0)
26.71	3.3380	7.1	(2,0,0)
26.72	3.3360	1.9	(1,-1,1)
26.97	3.3065	5.7	(0,1,-3)
27.48	3.2452	2.9	(0,1,2)
28.70	3.1108	5.7	(1,1,1)
28.76	3.1039	1.5	(1,-1,2)
28.80	3.1004	3.3	(2,0,-3)
28.85	3.0944	3.2	(2,0,1)
30.90	2.8937	3.6	(1,0,-5)

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Energy Properties

Formation Energy/atom

0.17126

eV/atom

Energy/atom

-3.87412

eV/atom

Energy above Hull

0.2305

eV/atom

Uncorrected Energy

-3.9193

eV/atom

Volume/atom

17.87

Å³

c/a Ratio

2.1750

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

0.532

Family

Binary Alloy

Matrix Element

Si · 0.636

Related Tasks

Related computation task IDs (2)

aaacjdgf aaaeauon

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074135

Reference Citation

The crystal structure and related material properties of Mg4Si7 were obtained from the Materials Project database (MP-ID: mp-1074135, 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_Mg4Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87027775
_cell_length_b   3.99151328
_cell_length_c   14.94277847
_cell_angle_alpha   99.08497456
_cell_angle_beta   103.63193420
_cell_angle_gamma   88.72268731
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si7
_chemical_formula_sum   'Mg8 Si14'
_cell_volume   393.18627253
_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  0.76595000  0.85077400  0.06544000  1.0
  Mg  Mg1  1  0.64487800  0.10373200  0.49374200  1.0
  Mg  Mg2  1  0.88198100  0.67295700  0.64880900  1.0
  Mg  Mg3  1  0.38901100  0.51984400  0.34227100  1.0
  Mg  Mg4  1  0.27716000  0.89835000  0.15744700  1.0
  Mg  Mg5  1  0.65366400  0.23930800  0.89720900  1.0
  Mg  Mg6  1  0.38296400  0.66980000  0.58077800  1.0
  Mg  Mg7  1  0.91801600  0.56011700  0.42102600  1.0
  Si  Si8  1  0.40299500  0.31925300  0.03551400  1.0
  Si  Si9  1  0.03778800  0.35458800  0.03763000  1.0
  Si  Si10  1  0.34499500  0.76080100  0.93527300  1.0
  Si  Si11  1  0.97576600  0.76424300  0.90421600  1.0
  Si  Si12  1  0.24195800  0.07856700  0.44570100  1.0
  Si  Si13  1  0.04872100  0.12421500  0.56000000  1.0
  Si  Si14  1  0.94871500  0.21865100  0.79638000  1.0
  Si  Si15  1  0.99827100  0.42293100  0.19686200  1.0
  Si  Si16  1  0.65773800  0.98774000  0.29959100  1.0
  Si  Si17  1  0.42320200  0.67011000  0.77801200  1.0
  Si  Si18  1  0.62140700  0.23878700  0.69226800  1.0
  Si  Si19  1  0.63198300  0.42120100  0.19079700  1.0
  Si  Si20  1  0.02155600  0.97578600  0.29633900  1.0
  Si  Si21  1  0.22763100  0.15188800  0.72106800  1.0

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