MgZn3

传统材料 TRA

MP-ID: mp-1094478 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MgZn3

MP-ID

mp-1094478

Elements

Sites

Density

5.8952

g/cm³

Volume

124.24

Å³

Cell a

5.7324

Cell b

5.7324

Cell c

4.3656

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
17.87	4.9644	16.6	(1,0,-1,0)
27.20	3.2784	12.9	(1,0,-1,1)
31.21	2.8662	5.3	(1,1,-2,0)
31.21	2.8662	2.6	(2,-1,-1,0)
36.19	2.4822	25.3	(2,0,-2,0)
36.19	2.4822	12.6	(2,-2,0,0)
41.36	2.1828	34.9	(0,0,0,2)
41.87	2.1578	100.0	(2,0,-2,1)
41.87	2.1578	50.0	(2,-2,0,1)
45.39	1.9982	3.0	(1,0,-1,2)
52.71	1.7366	3.5	(2,-1,-1,2)
53.13	1.7239	4.4	(2,1,-3,1)
53.13	1.7239	4.4	(3,-1,-2,1)
56.11	1.6392	13.5	(2,0,-2,2)
56.11	1.6392	6.7	(2,-2,0,2)
65.09	1.4331	8.2	(2,2,-4,0)
65.09	1.4331	16.3	(4,-2,-2,0)
75.77	1.2554	15.6	(2,0,-2,3)
75.77	1.2554	7.8	(2,-2,0,3)
76.80	1.2411	2.4	(4,0,-4,0)
76.80	1.2411	1.2	(4,-4,0,0)
80.11	1.1980	8.7	(2,2,-4,2)
80.11	1.1980	8.7	(2,-4,2,2)
80.11	1.1980	8.7	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-0.05786

eV/atom

Energy/atom

-1.41029

eV/atom

Energy above Hull

0.0411

eV/atom

Uncorrected Energy

-7.7809

eV/atom

Volume/atom

15.53

Å³

c/a Ratio

0.7616

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

Zn · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.904

Family

Zn-based Alloy

Matrix Element

Zn · 0.750

Related Tasks

Related computation task IDs (1)

aaaelwuw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094478

Reference Citation

The crystal structure and related material properties of MgZn3 were obtained from the Materials Project database (MP-ID: mp-1094478, 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_MgZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73242649
_cell_length_b   5.73242692
_cell_length_c   4.36563978
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998583
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn3
_chemical_formula_sum   'Mg2 Zn6'
_cell_volume   124.23833220
_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  0.66666700  0.33333300  0.75000000  1.0
  Mg  Mg1  1  0.33333300  0.66666700  0.25000000  1.0
  Zn  Zn2  1  0.67970924  0.83985462  0.75000000  1.0
  Zn  Zn3  1  0.16014538  0.32029076  0.75000000  1.0
  Zn  Zn4  1  0.16014538  0.83985462  0.75000000  1.0
  Zn  Zn5  1  0.83985462  0.67970924  0.25000000  1.0
  Zn  Zn6  1  0.83985462  0.16014538  0.25000000  1.0
  Zn  Zn7  1  0.32029076  0.16014538  0.25000000  1.0

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