Mg4Si7

传统材料 TRA

MP-ID: mp-1074189 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si7

MP-ID

mp-1074189

Elements

Sites

Density

2.3330

g/cm³

Volume

418.25

Å³

Cell a

4.0262

Cell b

6.9023

Cell c

15.2059

α Angle

84.59

β Angle

83.86

γ Angle

88.98

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
5.87	15.0530	35.1	(0,0,1)
11.76	7.5265	17.4	(0,0,2)
12.88	6.8713	7.7	(0,1,0)
13.66	6.4827	7.5	(0,1,1)
14.66	6.0421	10.4	(0,1,-1)
16.64	5.3273	4.5	(0,1,2)
17.68	5.0177	1.4	(0,0,3)
18.27	4.8547	1.3	(0,1,-2)
20.93	4.2446	2.9	(0,1,3)
22.21	4.0029	6.8	(1,0,0)
22.37	3.9744	7.0	(1,0,1)
22.90	3.8839	2.6	(0,1,-3)
23.60	3.7706	5.3	(1,0,-1)
23.64	3.7633	4.3	(0,0,4)
24.05	3.7003	6.8	(1,0,2)
25.53	3.4894	12.4	(1,1,1)
25.67	3.4705	18.6	(1,1,0)
25.85	3.4472	7.3	(1,-1,0)
25.91	3.4381	16.0	(0,1,4)
25.93	3.4356	10.0	(0,2,0)
26.06	3.4192	1.4	(0,2,1)
26.26	3.3933	17.1	(1,-1,1)
26.75	3.3323	7.6	(1,1,2)
26.79	3.3282	3.8	(1,-1,-1)

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Energy Properties

Formation Energy/atom

0.16085

eV/atom

Energy/atom

-3.88452

eV/atom

Energy above Hull

0.2201

eV/atom

Uncorrected Energy

-3.9297

eV/atom

Volume/atom

19.01

Å³

c/a Ratio

3.7768

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

0.539

Family

Binary Alloy

Matrix Element

Si · 0.636

Related Tasks

Related computation task IDs (2)

aaacjddk aaadzrpg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074189

Reference Citation

The crystal structure and related material properties of Mg4Si7 were obtained from the Materials Project database (MP-ID: mp-1074189, 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   4.02618300
_cell_length_b   6.90226412
_cell_length_c   15.20588562
_cell_angle_alpha   84.58558332
_cell_angle_beta   83.85528374
_cell_angle_gamma   88.98308090
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si7
_chemical_formula_sum   'Mg8 Si14'
_cell_volume   418.25337119
_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  0.13504500  0.35461000  0.91404300  1.0
  Mg  Mg1  1  0.31566400  0.81562200  0.51492200  1.0
  Mg  Mg2  1  0.88607800  0.68518100  0.35844300  1.0
  Mg  Mg3  1  0.75658600  0.96628300  0.65433400  1.0
  Mg  Mg4  1  0.19212500  0.94695800  0.83102000  1.0
  Mg  Mg5  1  0.48447300  0.27494600  0.09609400  1.0
  Mg  Mg6  1  0.84667100  0.14547700  0.43236700  1.0
  Mg  Mg7  1  0.79026200  0.49245900  0.57961800  1.0
  Si  Si8  1  0.66529200  0.74695000  0.94466800  1.0
  Si  Si9  1  0.63809500  0.09496600  0.93881400  1.0
  Si  Si10  1  0.14254800  0.62822500  0.02138600  1.0
  Si  Si11  1  0.96790500  0.73447200  0.16390500  1.0
  Si  Si12  1  0.28855500  0.18835800  0.56018900  1.0
  Si  Si13  1  0.34673500  0.46091800  0.45002500  1.0
  Si  Si14  1  0.45272200  0.91685600  0.18565800  1.0
  Si  Si15  1  0.70336500  0.25513000  0.79075700  1.0
  Si  Si16  1  0.24086700  0.66884500  0.69968800  1.0
  Si  Si17  1  0.91835600  0.39702100  0.22123000  1.0
  Si  Si18  1  0.39216700  0.97404000  0.33972800  1.0
  Si  Si19  1  0.70143100  0.62121100  0.79889000  1.0
  Si  Si20  1  0.23854800  0.30637400  0.70116700  1.0
  Si  Si21  1  0.38924900  0.32512700  0.30664200  1.0

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