Mg3Zn

传统材料 TRA

MP-ID: mp-1094451 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Mg3Zn

MP-ID

mp-1094451

Elements

Sites

Density

2.9403

g/cm³

Volume

156.24

Å³

Cell a

6.1387

Cell b

6.1387

Cell c

4.7875

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
16.68	5.3162	23.3	(1,0,-1,0)
25.03	3.5576	27.7	(1,0,-1,1)
25.03	3.5576	13.9	(1,-1,0,1)
29.09	3.0693	6.9	(1,1,-2,0)
29.09	3.0693	13.8	(2,-1,-1,0)
33.72	2.6581	24.6	(2,0,-2,0)
33.72	2.6581	12.3	(2,-2,0,0)
37.57	2.3937	36.5	(0,0,0,2)
38.75	2.3239	100.0	(2,0,-2,1)
38.75	2.3239	50.0	(2,-2,0,1)
41.37	2.1827	4.8	(1,0,-1,2)
45.12	2.0094	1.3	(3,-1,-2,0)
48.21	1.8876	10.1	(2,-1,-1,2)
49.18	1.8528	10.8	(3,-1,-2,1)
49.18	1.8528	5.4	(3,-2,-1,1)
51.37	1.7788	21.4	(2,0,-2,2)
51.58	1.7721	2.7	(3,0,-3,0)
51.58	1.7721	1.3	(3,-3,0,0)
60.12	1.5390	1.0	(3,-1,-2,2)
60.31	1.5347	8.5	(2,2,-4,0)
60.31	1.5347	17.0	(4,-2,-2,0)
60.58	1.5285	3.4	(1,0,-1,3)
65.54	1.4243	2.5	(3,0,-3,2)
65.54	1.4243	1.2	(3,-3,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.02633

eV/atom

Energy/atom

-1.56412

eV/atom

Energy above Hull

0.0268

eV/atom

Uncorrected Energy

-5.3828

eV/atom

Volume/atom

19.53

Å³

c/a Ratio

0.7799

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

Mg · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.914

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaaekwdi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094451

Reference Citation

The crystal structure and related material properties of Mg3Zn were obtained from the Materials Project database (MP-ID: mp-1094451, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13866728
_cell_length_b   6.13866728
_cell_length_c   4.78748990
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998729
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Zn
_chemical_formula_sum   'Mg6 Zn2'
_cell_volume   156.23802776
_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  0.65813068  0.82906484  0.75000000  1.0
  Mg  Mg1  1  0.17093516  0.34186932  0.75000000  1.0
  Mg  Mg2  1  0.17093516  0.82906484  0.75000000  1.0
  Mg  Mg3  1  0.82906484  0.65813068  0.25000000  1.0
  Mg  Mg4  1  0.82906484  0.17093516  0.25000000  1.0
  Mg  Mg5  1  0.34186932  0.17093516  0.25000000  1.0
  Zn  Zn6  1  0.66666700  0.33333300  0.75000000  1.0
  Zn  Zn7  1  0.33333300  0.66666700  0.25000000  1.0

Get direct link