Mg7Ti

传统材料 TRA

MP-ID: mp-1016265 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg7Ti

MP-ID

mp-1016265

Elements

Sites

Density

2.0471

g/cm³

Volume

176.84

Å³

Cell a

6.3611

Cell b

6.3611

Cell c

5.0464

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 19)

2θ	d (Å)	I	hkl
16.09	5.5089	6.8	(1,0,-1,0)
17.57	5.0464	1.5	(0,0,0,1)
23.91	3.7211	3.4	(1,0,-1,1)
28.05	3.1806	1.4	(2,-1,-1,0)
32.51	2.7544	25.0	(2,0,-2,0)
33.30	2.6907	1.6	(2,-1,-1,1)
35.58	2.5232	25.2	(0,0,0,2)
37.19	2.4177	100.0	(2,0,-2,1)
47.22	1.9248	1.7	(3,-1,-2,1)
48.96	1.8606	14.9	(2,0,-2,2)
57.99	1.5903	11.3	(4,-2,-2,0)
57.99	1.5903	5.6	(2,2,-4,0)
64.96	1.4356	17.7	(2,0,-2,3)
68.08	1.3772	1.7	(4,0,-4,0)
69.92	1.3454	18.5	(4,-2,-2,2)
70.93	1.3286	13.3	(4,0,-4,1)
75.33	1.2616	2.5	(0,0,0,4)
79.24	1.2089	3.2	(4,0,-4,2)
84.46	1.1470	1.8	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

0.12571

eV/atom

Energy/atom

-2.28788

eV/atom

Energy above Hull

0.1257

eV/atom

Uncorrected Energy

-2.2879

eV/atom

Volume/atom

22.10

Å³

c/a Ratio

0.7933

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4957

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

N/A

Solute Fraction

0.125

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.779

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (2)

aaacfvoc aaacfvsn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016265

Reference Citation

The crystal structure and related material properties of Mg7Ti were obtained from the Materials Project database (MP-ID: mp-1016265, 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…

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Raw CIF Data

# generated using pymatgen
data_Mg7Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36111459
_cell_length_b   6.36111459
_cell_length_c   5.04641700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000612
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg7Ti
_chemical_formula_sum   'Mg7 Ti1'
_cell_volume   176.83986617
_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  0.16803000  0.33606100  0.00000000  1.0
  Mg  Mg1  1  0.16803000  0.83197000  0.00000000  1.0
  Mg  Mg2  1  0.66393900  0.83197000  0.00000000  1.0
  Mg  Mg3  1  0.99165200  0.49582600  0.50000000  1.0
  Mg  Mg4  1  0.50417400  0.49582600  0.50000000  1.0
  Mg  Mg5  1  0.50417400  0.00834800  0.50000000  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.50000000  1.0
  Ti  Ti7  1  0.66666700  0.33333300  0.00000000  1.0

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