Mg4Si7

传统材料 TRA

MP-ID: mp-1074143 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si7

MP-ID

mp-1074143

Elements

Sites

Density

2.4294

g/cm³

Volume

401.66

Å³

Cell a

4.3140

Cell b

6.8483

Cell c

13.6384

α Angle

85.56

β Angle

89.77

γ Angle

89.07

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
6.50	13.5974	11.6	(0,0,1)
12.97	6.8269	2.9	(0,1,0)
13.02	6.7987	2.9	(0,0,2)
14.96	5.9202	9.8	(0,1,-1)
17.68	5.0153	1.1	(0,1,2)
19.12	4.6411	1.9	(0,1,-2)
19.59	4.5325	2.6	(0,0,3)
20.59	4.3134	8.4	(1,0,0)
21.60	4.1148	6.5	(1,0,1)
21.63	4.1082	7.5	(1,0,-1)
22.69	3.9183	4.1	(0,1,3)
24.23	3.6730	3.0	(1,1,0)
24.40	3.6482	6.9	(0,1,-3)
24.41	3.6468	2.9	(1,0,2)
24.59	3.6206	2.0	(1,-1,0)
24.83	3.5859	2.2	(1,1,1)
25.21	3.5329	1.6	(1,-1,-1)
26.11	3.4134	4.3	(0,2,0)
26.22	3.3993	1.2	(0,0,4)
26.42	3.3729	3.0	(0,2,1)
27.08	3.2927	1.9	(1,1,2)
27.46	3.2483	1.7	(1,-1,-2)
28.33	3.1498	2.1	(0,2,2)
28.41	3.1415	2.9	(0,1,4)

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Energy Properties

Formation Energy/atom

0.16479

eV/atom

Energy/atom

-3.88058

eV/atom

Energy above Hull

0.2240

eV/atom

Uncorrected Energy

-3.9258

eV/atom

Volume/atom

18.26

Å³

c/a Ratio

3.1614

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0051

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.636

Element Family

N/A

Solute Fraction

0.364

Interstitial Fraction

0.636

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.536

Family

Binary Alloy

Matrix Element

Si · 0.636

Related Tasks

Related computation task IDs (2)

aaacjdat aaacysxn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074143

Reference Citation

The crystal structure and related material properties of Mg4Si7 were obtained from the Materials Project database (MP-ID: mp-1074143, 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_Mg4Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31402200
_cell_length_b   6.84830337
_cell_length_c   13.63836050
_cell_angle_alpha   85.55892121
_cell_angle_beta   89.76994850
_cell_angle_gamma   89.07296863
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si7
_chemical_formula_sum   'Mg8 Si14'
_cell_volume   401.66414161
_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  0.20959000  0.04708600  0.92426500  1.0
  Mg  Mg1  1  0.20247500  0.36575000  0.50814200  1.0
  Mg  Mg2  1  0.72762900  0.21652600  0.33870200  1.0
  Mg  Mg3  1  0.68823200  0.53251200  0.65780900  1.0
  Mg  Mg4  1  0.19880800  0.49266400  0.84528000  1.0
  Mg  Mg5  1  0.68774000  0.68022600  0.19157600  1.0
  Mg  Mg6  1  0.68102600  0.68794100  0.42470100  1.0
  Mg  Mg7  1  0.72260500  0.04167300  0.58294900  1.0
  Si  Si8  1  0.69980100  0.31441500  0.95864000  1.0
  Si  Si9  1  0.70185400  0.66072200  0.96551400  1.0
  Si  Si10  1  0.19832600  0.69231900  0.04959600  1.0
  Si  Si11  1  0.20375100  0.39039100  0.15491600  1.0
  Si  Si12  1  0.18095100  0.73504400  0.56027800  1.0
  Si  Si13  1  0.24397400  0.01101700  0.44286400  1.0
  Si  Si14  1  0.71515700  0.18249900  0.12826400  1.0
  Si  Si15  1  0.71598400  0.83833000  0.80638500  1.0
  Si  Si16  1  0.20784200  0.21392700  0.69889400  1.0
  Si  Si17  1  0.22379800  0.98776700  0.13389400  1.0
  Si  Si18  1  0.21410200  0.50261600  0.31721700  1.0
  Si  Si19  1  0.71062600  0.20015800  0.79545900  1.0
  Si  Si20  1  0.21710000  0.85341100  0.72018200  1.0
  Si  Si21  1  0.14131300  0.85667100  0.29805300  1.0

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