Mg4Si7

传统材料 TRA

MP-ID: mp-1074209 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si7

MP-ID

mp-1074209

Elements

Sites

Density

2.4308

g/cm³

Volume

401.43

Å³

Cell a

3.9490

Cell b

6.9197

Cell c

14.8189

α Angle

92.67

β Angle

97.06

γ Angle

90.00

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
6.02	14.6904	9.5	(0,0,1)
12.05	7.3452	5.4	(0,0,2)
12.81	6.9121	8.7	(0,1,0)
13.90	6.3707	21.4	(0,1,-1)
14.42	6.1442	2.0	(0,1,1)
18.12	4.8968	4.1	(0,0,3)
21.74	4.0873	2.0	(0,1,-3)
22.69	3.9190	1.6	(1,0,0)
22.74	3.9100	9.8	(0,1,3)
22.75	3.9082	2.6	(1,0,-1)
24.21	3.6757	14.3	(1,0,1)
24.23	3.6726	4.4	(0,0,4)
24.39	3.6490	14.2	(1,0,-2)
25.78	3.4560	9.9	(0,2,0)
26.20	3.4009	1.3	(1,1,0)
26.21	3.4000	5.7	(0,2,-1)
26.27	3.3921	1.5	(1,-1,-1)
26.95	3.3082	1.5	(0,1,-4)
27.07	3.2935	2.0	(1,0,2)
27.28	3.2686	2.2	(1,-1,1)
27.34	3.2617	3.1	(1,0,-3)
27.43	3.2512	2.0	(1,1,-2)
27.68	3.2226	1.4	(1,1,1)
27.85	3.2032	1.3	(1,-1,-2)

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Energy Properties

Formation Energy/atom

0.17638

eV/atom

Energy/atom

-3.86899

eV/atom

Energy above Hull

0.2356

eV/atom

Uncorrected Energy

-3.9142

eV/atom

Volume/atom

18.25

Å³

c/a Ratio

3.7526

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

0.528

Family

Binary Alloy

Matrix Element

Si · 0.636

Related Tasks

Related computation task IDs (2)

aaacjded aaaeatsg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074209

Reference Citation

The crystal structure and related material properties of Mg4Si7 were obtained from the Materials Project database (MP-ID: mp-1074209, 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   3.94897900
_cell_length_b   6.91972202
_cell_length_c   14.81888106
_cell_angle_alpha   92.67182902
_cell_angle_beta   97.05650949
_cell_angle_gamma   89.99569436
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si7
_chemical_formula_sum   'Mg8 Si14'
_cell_volume   401.42771980
_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  0.50428400  0.81898800  0.07147300  1.0
  Mg  Mg1  1  0.71594800  0.56212200  0.49400500  1.0
  Mg  Mg2  1  0.28964800  0.74912400  0.64724600  1.0
  Mg  Mg3  1  0.13992200  0.36039000  0.34038200  1.0
  Mg  Mg4  1  0.54835700  0.33678400  0.16639600  1.0
  Mg  Mg5  1  0.90090400  0.76576400  0.86899300  1.0
  Mg  Mg6  1  0.25032300  0.26158300  0.57045100  1.0
  Mg  Mg7  1  0.17744400  0.86184100  0.41772200  1.0
  Si  Si8  1  0.98507900  0.49603700  0.04454600  1.0
  Si  Si9  1  0.98682300  0.13655400  0.04156600  1.0
  Si  Si10  1  0.43545900  0.50161100  0.94421600  1.0
  Si  Si11  1  0.43694600  0.13802600  0.94649100  1.0
  Si  Si12  1  0.68924700  0.17890400  0.43929400  1.0
  Si  Si13  1  0.74720500  0.94319100  0.55274200  1.0
  Si  Si14  1  0.34454800  0.04275700  0.78690300  1.0
  Si  Si15  1  0.07180000  0.01908700  0.19672700  1.0
  Si  Si16  1  0.62216700  0.64837700  0.30569400  1.0
  Si  Si17  1  0.80898300  0.47287800  0.68826600  1.0
  Si  Si18  1  0.35126500  0.41979400  0.78341900  1.0
  Si  Si19  1  0.07061000  0.65688400  0.19700800  1.0
  Si  Si20  1  0.61661600  0.00787900  0.29399900  1.0
  Si  Si21  1  0.80645500  0.11773500  0.69881300  1.0

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