Mg4Si7

传统材料 TRA

MP-ID: mp-1074145 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si7

MP-ID

mp-1074145

Elements

Sites

Density

2.3859

g/cm³

Volume

408.99

Å³

Cell a

4.0202

Cell b

7.1283

Cell c

14.4508

α Angle

94.92

β Angle

97.54

γ Angle

90.12

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
6.19	14.2718	16.7	(0,0,1)
12.40	7.1359	4.6	(0,0,2)
12.46	7.1014	5.3	(0,1,0)
13.44	6.5901	1.3	(0,1,-1)
14.41	6.1484	3.9	(0,1,1)
16.83	5.2675	10.3	(0,1,-2)
18.38	4.8283	5.8	(0,1,2)
18.65	4.7573	2.6	(0,0,3)
21.56	4.1213	3.2	(0,1,-3)
22.31	3.9851	5.3	(1,0,0)
22.36	3.9765	4.4	(1,0,-1)
23.39	3.8026	6.0	(0,1,3)
23.96	3.7135	12.9	(1,0,1)
24.10	3.6928	14.3	(1,0,-2)
24.96	3.5679	3.6	(0,0,4)
25.32	3.5180	2.7	(0,2,-1)
25.48	3.4955	1.1	(1,-1,0)
25.56	3.4855	1.2	(1,1,-1)
26.39	3.3776	7.4	(0,2,1)
26.70	3.3394	2.8	(1,-1,1)
26.85	3.3206	1.1	(1,1,-2)
26.97	3.3054	1.3	(0,1,-4)
27.03	3.2990	15.6	(1,0,2)
27.06	3.2951	2.7	(0,2,-2)

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Energy Properties

Formation Energy/atom

0.16060

eV/atom

Energy/atom

-3.88477

eV/atom

Energy above Hull

0.2198

eV/atom

Uncorrected Energy

-3.9300

eV/atom

Volume/atom

18.59

Å³

c/a Ratio

3.5945

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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)

aaacjdax aaadzjyd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074145

Reference Citation

The crystal structure and related material properties of Mg4Si7 were obtained from the Materials Project database (MP-ID: mp-1074145, 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   4.02022500
_cell_length_b   7.12831692
_cell_length_c   14.45082785
_cell_angle_alpha   94.92208532
_cell_angle_beta   97.54035457
_cell_angle_gamma   90.12110519
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si7
_chemical_formula_sum   'Mg8 Si14'
_cell_volume   408.99119101
_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  0.01330500  0.06871200  0.91910900  1.0
  Mg  Mg1  1  0.81795700  0.31347100  0.51121300  1.0
  Mg  Mg2  1  0.23626100  0.12435600  0.36063500  1.0
  Mg  Mg3  1  0.39335900  0.51518200  0.65477300  1.0
  Mg  Mg4  1  0.97061000  0.56231400  0.83128100  1.0
  Mg  Mg5  1  0.16002000  0.59067600  0.21478700  1.0
  Mg  Mg6  1  0.28775600  0.61364200  0.42562000  1.0
  Mg  Mg7  1  0.34853600  0.01603000  0.58083400  1.0
  Si  Si8  1  0.52639800  0.41541100  0.95543300  1.0
  Si  Si9  1  0.53043100  0.75940700  0.96099400  1.0
  Si  Si10  1  0.07777200  0.80131900  0.05543000  1.0
  Si  Si11  1  0.06950500  0.39152800  0.04563400  1.0
  Si  Si12  1  0.85504500  0.69909300  0.56137100  1.0
  Si  Si13  1  0.77961100  0.92961100  0.44955200  1.0
  Si  Si14  1  0.65495000  0.13640300  0.21974700  1.0
  Si  Si15  1  0.45788300  0.85745800  0.80229600  1.0
  Si  Si16  1  0.90959700  0.23572700  0.70192600  1.0
  Si  Si17  1  0.10635200  0.11596900  0.12591100  1.0
  Si  Si18  1  0.74365900  0.41164200  0.32645600  1.0
  Si  Si19  1  0.45809800  0.23010600  0.80662000  1.0
  Si  Si20  1  0.91549900  0.88729000  0.70653900  1.0
  Si  Si21  1  0.68364800  0.82835100  0.28742700  1.0

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