Mg4Si7

传统材料 TRA

MP-ID: mp-1074199 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mg4Si7

MP-ID

mp-1074199

Elements

Sites

Density

2.3436

g/cm³

Volume

416.37

Å³

Cell a

4.2209

Cell b

7.0049

Cell c

14.2154

α Angle

88.41

β Angle

82.71

γ Angle

87.36

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
6.27	14.0971	61.6	(0,0,1)
12.56	7.0485	5.9	(0,0,2)
12.65	6.9958	1.6	(0,1,0)
14.01	6.3227	13.5	(0,1,1)
14.26	6.2119	21.6	(0,1,-1)
17.66	5.0213	16.0	(0,1,2)
18.06	4.9111	4.4	(0,1,-2)
18.89	4.6990	9.5	(0,0,3)
21.24	4.1830	3.5	(1,0,0)
21.38	4.1552	11.6	(1,0,1)
22.56	3.9414	13.8	(0,1,3)
22.93	3.8793	7.7	(1,0,-1)
23.03	3.8613	6.4	(0,1,-3)
23.32	3.8139	17.9	(1,0,2)
24.32	3.6599	4.1	(1,1,0)
25.27	3.5242	4.6	(1,-1,0)
25.46	3.4979	3.5	(1,-1,1)
25.46	3.4979	17.0	(0,2,0)
25.88	3.4421	7.0	(1,1,-1)
26.10	3.4137	2.2	(1,0,-2)
26.39	3.3775	11.6	(0,2,-1)
26.65	3.3452	7.6	(1,-1,-1)
26.69	3.3400	13.4	(1,0,3)
27.20	3.2790	6.0	(1,-1,2)

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Energy Properties

Formation Energy/atom

0.18938

eV/atom

Energy/atom

-3.85599

eV/atom

Energy above Hull

0.2486

eV/atom

Uncorrected Energy

-6.9256

eV/atom

Volume/atom

18.93

Å³

c/a Ratio

3.3678

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.520

Family

Binary Alloy

Matrix Element

Si · 0.636

Related Tasks

Related computation task IDs (2)

aaacjdea aaagjcbp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1074199

Reference Citation

The crystal structure and related material properties of Mg4Si7 were obtained from the Materials Project database (MP-ID: mp-1074199, 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   4.22094264
_cell_length_b   7.00489839
_cell_length_c   14.21541635
_cell_angle_alpha   88.40547642
_cell_angle_beta   82.71040101
_cell_angle_gamma   87.36128800
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Si7
_chemical_formula_sum   'Mg8 Si14'
_cell_volume   416.36936843
_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  0.97275020  0.96445650  0.07502919  1.0
  Mg  Mg1  1  0.84801822  0.67863180  0.48241124  1.0
  Mg  Mg2  1  0.26394206  0.82614761  0.62812327  1.0
  Mg  Mg3  1  0.41514434  0.49992217  0.34287058  1.0
  Mg  Mg4  1  0.95824170  0.51754006  0.16575116  1.0
  Mg  Mg5  1  0.26220284  0.09080195  0.80847696  1.0
  Mg  Mg6  1  0.33451680  0.35872122  0.57816613  1.0
  Mg  Mg7  1  0.37429740  0.00006104  0.41268170  1.0
  Si  Si8  1  0.46084156  0.67779103  0.05283404  1.0
  Si  Si9  1  0.54836861  0.33594874  0.04696119  1.0
  Si  Si10  1  0.09079607  0.29146052  0.96255455  1.0
  Si  Si11  1  0.15074597  0.61289728  0.91432813  1.0
  Si  Si12  1  0.89186487  0.30411143  0.43182858  1.0
  Si  Si13  1  0.80949274  0.05326623  0.54746570  1.0
  Si  Si14  1  0.49929496  0.71797509  0.78736008  1.0
  Si  Si15  1  0.46955492  0.17472629  0.19747459  1.0
  Si  Si16  1  0.94290430  0.81289096  0.30017274  1.0
  Si  Si17  1  0.72892713  0.83799021  0.91736963  1.0
  Si  Si18  1  0.78438959  0.54502597  0.66325220  1.0
  Si  Si19  1  0.47062486  0.81828403  0.20541642  1.0
  Si  Si20  1  0.93111168  0.16790511  0.28008332  1.0
  Si  Si21  1  0.78824919  0.20977577  0.69579960  1.0

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