Mg4Si7

传统材料 TRA

MP-ID: mp-1074213 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si7

MP-ID

mp-1074213

Elements

Sites

Density

2.5290

g/cm³

Volume

385.84

Å³

Cell a

4.3750

Cell b

6.6762

Cell c

13.2574

α Angle

85.17

β Angle

89.72

γ Angle

89.61

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
6.69	13.2102	7.9	(0,0,1)
13.31	6.6524	11.2	(0,1,0)
14.39	6.1531	2.9	(0,1,1)
15.41	5.7504	1.9	(0,1,-1)
18.11	4.8977	3.6	(0,1,2)
19.72	4.5016	1.1	(0,1,-2)
20.17	4.4034	6.1	(0,0,3)
20.30	4.3749	8.4	(1,0,0)
21.42	4.1476	1.1	(1,0,-1)
23.27	3.8229	1.3	(0,1,3)
26.80	3.3262	6.3	(0,2,0)
27.00	3.3026	1.0	(0,0,4)
27.09	3.2918	1.0	(0,2,1)
28.43	3.1395	1.4	(1,1,-2)
28.47	3.1352	1.6	(1,-1,2)
29.02	3.0766	1.7	(0,2,2)
29.16	3.0625	1.1	(0,1,4)
30.95	2.8894	2.0	(1,1,3)
31.11	2.8752	1.3	(0,2,-2)
31.19	2.8680	1.8	(1,-1,-3)
31.23	2.8637	2.3	(0,1,-4)
32.34	2.7685	1.8	(0,2,3)
32.55	2.7508	8.6	(1,-1,3)
32.55	2.7506	8.4	(1,1,-3)

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Energy Properties

Formation Energy/atom

0.22640

eV/atom

Energy/atom

-3.81898

eV/atom

Energy above Hull

0.2856

eV/atom

Uncorrected Energy

-3.8642

eV/atom

Volume/atom

17.54

Å³

c/a Ratio

3.0303

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.495

Family

Binary Alloy

Matrix Element

Si · 0.636

Related Tasks

Related computation task IDs (2)

aaacjdeh aaaczyha

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074213

Reference Citation

The crystal structure and related material properties of Mg4Si7 were obtained from the Materials Project database (MP-ID: mp-1074213, 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   4.37499400
_cell_length_b   6.67622498
_cell_length_c   13.25738238
_cell_angle_alpha   85.17228033
_cell_angle_beta   89.71706345
_cell_angle_gamma   89.60833737
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si7
_chemical_formula_sum   'Mg8 Si14'
_cell_volume   385.84101775
_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  0.72871000  0.06064400  0.91195800  1.0
  Mg  Mg1  1  0.72687400  0.42375000  0.49840800  1.0
  Mg  Mg2  1  0.22741100  0.04797800  0.23241800  1.0
  Mg  Mg3  1  0.22637800  0.58299100  0.65764200  1.0
  Mg  Mg4  1  0.72661700  0.52054200  0.83904100  1.0
  Mg  Mg5  1  0.22638600  0.54531800  0.16805200  1.0
  Mg  Mg6  1  0.22693500  0.73240500  0.42079200  1.0
  Mg  Mg7  1  0.22749700  0.09163400  0.58135300  1.0
  Si  Si8  1  0.72948500  0.28339800  0.09610800  1.0
  Si  Si9  1  0.71529400  0.65548500  0.01687800  1.0
  Si  Si10  1  0.22573000  0.84850600  0.82074200  1.0
  Si  Si11  1  0.23175300  0.89335300  0.02491300  1.0
  Si  Si12  1  0.72503400  0.79945800  0.55167500  1.0
  Si  Si13  1  0.72797600  0.07308000  0.40688700  1.0
  Si  Si14  1  0.73171500  0.91390600  0.12916600  1.0
  Si  Si15  1  0.22612400  0.22610400  0.79419100  1.0
  Si  Si16  1  0.72602900  0.26356800  0.69290200  1.0
  Si  Si17  1  0.72792900  0.35625000  0.27358000  1.0
  Si  Si18  1  0.22745100  0.28547700  0.38780900  1.0
  Si  Si19  1  0.22877600  0.27762100  0.98178500  1.0
  Si  Si20  1  0.72761100  0.89620300  0.72307800  1.0
  Si  Si21  1  0.72857300  0.72597900  0.29422300  1.0

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