Mg15Zr

传统材料 TRA

MP-ID: mp-1023619 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg15Zr

MP-ID

mp-1023619

Elements

Sites

Density

2.1078

g/cm³

Volume

359.08

Å³

Cell a

6.3862

Cell b

6.3862

Cell c

10.1666

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
8.70	10.1666	14.7	(0,0,0,1)
16.03	5.5306	11.8	(1,0,-1,0)
17.45	5.0833	3.0	(0,0,0,2)
18.26	4.8583	15.6	(1,0,-1,1)
23.77	3.7426	7.7	(1,0,-1,2)
27.94	3.1931	2.8	(2,-1,-1,0)
29.32	3.0464	5.1	(2,-1,-1,1)
30.95	2.8896	4.5	(1,0,-1,3)
32.38	2.7653	25.5	(2,0,-2,0)
33.13	2.7039	3.6	(2,-1,-1,2)
33.59	2.6684	3.2	(2,0,-2,1)
35.31	2.5417	25.2	(0,0,0,4)
37.01	2.4291	100.0	(2,0,-2,2)
38.75	2.3240	2.1	(2,-1,-1,3)
39.00	2.3095	2.5	(1,0,-1,4)
42.18	2.1425	1.4	(2,0,-2,3)
43.28	2.0904	1.4	(3,-1,-2,0)
44.24	2.0476	3.1	(3,-1,-2,1)
45.62	1.9886	1.4	(2,-1,-1,4)
47.00	1.9333	3.2	(3,-1,-2,2)
47.65	1.9084	1.2	(1,0,-1,5)
48.66	1.8713	15.6	(2,0,-2,4)
50.30	1.8140	1.1	(3,0,-3,1)
51.36	1.7791	2.1	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

0.04628

eV/atom

Energy/atom

-2.01652

eV/atom

Energy above Hull

0.0463

eV/atom

Uncorrected Energy

-5.3035

eV/atom

Volume/atom

22.44

Å³

c/a Ratio

1.5920

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0592

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.938

Element Family

N/A

Solute Fraction

0.063

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.854

Family

Mg-based Alloy

Matrix Element

Mg · 0.938

Related Tasks

Related computation task IDs (1)

aaaemnas

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1023619

Reference Citation

The crystal structure and related material properties of Mg15Zr were obtained from the Materials Project database (MP-ID: mp-1023619, 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_Mg15Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38622190
_cell_length_b   6.38622190
_cell_length_c   10.16660353
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999631
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg15Zr
_chemical_formula_sum   'Mg15 Zr1'
_cell_volume   359.08275242
_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  0.00000000  1.0
  Mg  Mg1  1  0.00731755  0.50365928  0.50000000  1.0
  Mg  Mg2  1  0.99964354  0.49982127  0.00000000  1.0
  Mg  Mg3  1  0.49634072  0.50365928  0.50000000  1.0
  Mg  Mg4  1  0.50017873  0.49982127  0.00000000  1.0
  Mg  Mg5  1  0.49634072  0.99268245  0.50000000  1.0
  Mg  Mg6  1  0.50017873  0.00035646  0.00000000  1.0
  Mg  Mg7  1  0.16373997  0.32748193  0.25197583  1.0
  Mg  Mg8  1  0.16373997  0.32748193  0.74802417  1.0
  Mg  Mg9  1  0.16373997  0.83626003  0.25197583  1.0
  Mg  Mg10  1  0.16373997  0.83626003  0.74802417  1.0
  Mg  Mg11  1  0.67251807  0.83626003  0.25197583  1.0
  Mg  Mg12  1  0.67251807  0.83626003  0.74802417  1.0
  Mg  Mg13  1  0.66666700  0.33333300  0.25542606  1.0
  Mg  Mg14  1  0.66666700  0.33333300  0.74457394  1.0
  Zr  Zr15  1  0.00000000  0.00000000  0.50000000  1.0

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