MgSn3

传统材料 TRA

MP-ID: mp-1094725 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

MgSn3

MP-ID

mp-1094725

Elements

Sites

Density

6.1459

g/cm³

Volume

102.79

Å³

Cell a

3.4025

Cell b

3.4025

Cell c

10.2520

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
8.63	10.2520	50.4	(0,0,0,1)
17.30	5.1260	19.6	(0,0,0,2)
26.08	3.4173	28.0	(0,0,0,3)
30.33	2.9467	29.1	(1,-1,0,0)
30.33	2.9467	29.1	(1,0,-1,0)
30.33	2.9467	29.1	(0,1,-1,0)
31.59	2.8320	14.3	(1,-1,0,1)
31.59	2.8320	14.3	(1,0,-1,1)
31.59	2.8320	14.3	(0,1,-1,1)
35.01	2.5630	60.5	(0,0,0,4)
35.13	2.5547	100.0	(1,-1,0,2)
35.13	2.5547	100.0	(1,0,-1,2)
35.13	2.5547	100.0	(0,1,-1,2)
40.42	2.2316	9.4	(1,0,-1,3)
40.42	2.2316	4.7	(0,1,-1,3)
46.99	1.9338	15.1	(1,-1,0,4)
46.99	1.9338	30.1	(1,0,-1,4)
53.89	1.7013	20.3	(2,-1,-1,0)
53.89	1.7013	20.3	(1,-2,1,0)
53.89	1.7013	20.3	(1,1,-2,0)
54.52	1.6830	9.5	(1,-1,0,5)
54.52	1.6830	19.1	(1,0,-1,5)
54.69	1.6783	1.3	(2,-1,-1,1)
54.69	1.6783	1.3	(1,-2,1,1)

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Energy Properties

Formation Energy/atom

0.00713

eV/atom

Energy/atom

-3.40766

eV/atom

Energy above Hull

0.0698

eV/atom

Uncorrected Energy

-19.4858

eV/atom

Volume/atom

25.70

Å³

c/a Ratio

3.0130

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Sn · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.840

Family

Binary Alloy

Matrix Element

Sn · 0.750

Related Tasks

Related computation task IDs (1)

aaaekvnm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094725

Reference Citation

The crystal structure and related material properties of MgSn3 were obtained from the Materials Project database (MP-ID: mp-1094725, 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_MgSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.40253208
_cell_length_b   3.40253137
_cell_length_c   10.25197361
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002713
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSn3
_chemical_formula_sum   'Mg1 Sn3'
_cell_volume   102.78798644
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.50000000  1.0
  Sn  Sn1  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn2  1  0.66666700  0.33333300  0.73290888  1.0
  Sn  Sn3  1  0.66666700  0.33333300  0.26709112  1.0

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