Mg3Zr

传统材料 TRA

MP-ID: mp-1094466 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Mg3Zr

MP-ID

mp-1094466

Elements

Sites

Density

3.1479

g/cm³

Volume

173.17

Å³

Cell a

6.3169

Cell b

6.3169

Cell c

5.0110

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
16.20	5.4706	21.6	(1,0,-1,0)
24.08	3.6951	50.6	(1,0,-1,1)
28.26	3.1585	22.4	(2,-1,-1,0)
32.74	2.7353	24.3	(2,0,-2,0)
35.84	2.5055	25.2	(0,0,0,2)
37.46	2.4009	100.0	(2,0,-2,1)
39.56	2.2780	4.5	(1,0,-1,2)
43.78	2.0677	3.3	(3,-1,-2,0)
46.25	1.9629	11.3	(2,-1,-1,2)
47.57	1.9114	15.6	(3,-1,-2,1)
49.32	1.8476	14.8	(2,0,-2,2)
50.02	1.8235	4.5	(3,0,-3,0)
57.71	1.5975	1.4	(1,-1,0,3)
57.71	1.5975	2.9	(1,0,-1,3)
57.82	1.5948	2.8	(3,-1,-2,2)
58.44	1.5792	11.6	(4,-2,-2,0)
58.44	1.5792	5.8	(2,2,-4,0)
61.07	1.5173	1.2	(4,-1,-3,0)
63.05	1.4744	4.4	(3,0,-3,2)
64.13	1.4522	2.1	(4,-3,-1,1)
64.13	1.4522	4.1	(4,-1,-3,1)
65.47	1.4256	18.2	(2,0,-2,3)
68.62	1.3677	1.7	(4,0,-4,0)
70.49	1.3360	12.9	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

0.06477

eV/atom

Energy/atom

-3.29501

eV/atom

Energy above Hull

0.0648

eV/atom

Uncorrected Energy

-8.7648

eV/atom

Volume/atom

21.65

Å³

c/a Ratio

0.7933

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

0.888

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaaekssc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094466

Reference Citation

The crystal structure and related material properties of Mg3Zr were obtained from the Materials Project database (MP-ID: mp-1094466, 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_Mg3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31690065
_cell_length_b   6.31690065
_cell_length_c   5.01102942
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000556
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Zr
_chemical_formula_sum   'Mg6 Zr2'
_cell_volume   173.16720729
_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  0.33358736  0.16679418  0.25000000  1.0
  Mg  Mg1  1  0.83320582  0.16679418  0.25000000  1.0
  Mg  Mg2  1  0.83320582  0.66641264  0.25000000  1.0
  Mg  Mg3  1  0.66641264  0.83320582  0.75000000  1.0
  Mg  Mg4  1  0.16679418  0.33358736  0.75000000  1.0
  Mg  Mg5  1  0.16679418  0.83320582  0.75000000  1.0
  Zr  Zr6  1  0.33333300  0.66666700  0.25000000  1.0
  Zr  Zr7  1  0.66666700  0.33333300  0.75000000  1.0

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