Mg4Si7

传统材料 TRA

MP-ID: mp-1074194 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si7

MP-ID

mp-1074194

Elements

Sites

Density

2.4465

g/cm³

Volume

398.85

Å³

Cell a

4.3030

Cell b

6.7447

Cell c

14.0664

α Angle

102.29

β Angle

89.88

γ Angle

90.78

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
6.43	13.7441	6.4	(0,0,1)
12.88	6.8721	2.8	(0,0,2)
13.44	6.5896	2.0	(0,1,0)
13.61	6.5062	4.6	(0,1,-1)
16.54	5.3601	4.7	(0,1,-2)
19.37	4.5814	2.9	(0,0,3)
21.13	4.2042	2.1	(0,1,-3)
21.64	4.1071	13.0	(1,0,-1)
21.65	4.1051	12.8	(1,0,1)
24.66	3.6102	1.9	(1,-1,1)
24.96	3.5678	2.1	(1,1,-1)
25.94	3.4346	11.1	(0,1,3)
26.43	3.3723	2.1	(1,-1,2)
26.44	3.3708	2.6	(0,2,-1)
26.70	3.3387	2.8	(1,1,-2)
27.06	3.2948	1.4	(0,2,0)
29.19	3.0598	9.3	(0,2,1)
29.59	3.0188	2.4	(1,-1,3)
29.83	2.9954	1.9	(1,1,-3)
29.84	2.9939	3.1	(0,2,-3)
31.83	2.8113	1.6	(0,1,4)
32.52	2.7537	2.7	(0,1,-5)
32.57	2.7488	7.3	(0,0,5)
33.25	2.6943	8.8	(1,-1,-3)

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Energy Properties

Formation Energy/atom

0.15713

eV/atom

Energy/atom

-3.88824

eV/atom

Energy above Hull

0.2164

eV/atom

Uncorrected Energy

-3.9334

eV/atom

Volume/atom

18.13

Å³

c/a Ratio

3.2690

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0040

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

0.541

Family

Binary Alloy

Matrix Element

Si · 0.636

Related Tasks

Related computation task IDs (2)

aaacjddq aaadagxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074194

Reference Citation

The crystal structure and related material properties of Mg4Si7 were obtained from the Materials Project database (MP-ID: mp-1074194, 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   4.30300400
_cell_length_b   6.74468341
_cell_length_c   14.06638031
_cell_angle_alpha   102.28765948
_cell_angle_beta   89.88126897
_cell_angle_gamma   90.77588491
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si7
_chemical_formula_sum   'Mg8 Si14'
_cell_volume   398.85120596
_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  0.93078600  0.17660600  0.94162600  1.0
  Mg  Mg1  1  0.93270700  0.29220900  0.50957300  1.0
  Mg  Mg2  1  0.42587000  0.07601800  0.35256500  1.0
  Mg  Mg3  1  0.43863400  0.53751600  0.65439900  1.0
  Mg  Mg4  1  0.92869900  0.64609300  0.84454500  1.0
  Mg  Mg5  1  0.93004000  0.71080900  0.07096400  1.0
  Mg  Mg6  1  0.43555800  0.56249800  0.41866600  1.0
  Mg  Mg7  1  0.42939800  0.00977900  0.58169000  1.0
  Si  Si8  1  0.42574500  0.50352400  0.95315200  1.0
  Si  Si9  1  0.43082800  0.87760000  0.96554300  1.0
  Si  Si10  1  0.43261600  0.97589700  0.14593100  1.0
  Si  Si11  1  0.43602100  0.33894100  0.08917000  1.0
  Si  Si12  1  0.94333500  0.69385200  0.55764100  1.0
  Si  Si13  1  0.92156400  0.89537500  0.43947300  1.0
  Si  Si14  1  0.93632200  0.16941700  0.15041400  1.0
  Si  Si15  1  0.42688200  0.91953100  0.79709600  1.0
  Si  Si16  1  0.93471400  0.27273400  0.70556300  1.0
  Si  Si17  1  0.43328100  0.66379000  0.20568700  1.0
  Si  Si18  1  0.93103800  0.32397200  0.32004800  1.0
  Si  Si19  1  0.43304200  0.28437800  0.79802700  1.0
  Si  Si20  1  0.92600200  0.91722600  0.71275000  1.0
  Si  Si21  1  0.93324600  0.65585200  0.28908100  1.0

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