MgTi3

传统材料 TRA

MP-ID: mp-978255 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MgTi3

MP-ID

mp-978255

Elements

Sites

Density

3.8664

g/cm³

Volume

144.23

Å³

Cell a

5.9120

Cell b

5.9120

Cell c

4.7648

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 22)

2θ	d (Å)	I	hkl
17.32	5.1200	1.7	(1,-1,0,0)
17.32	5.1200	3.4	(1,0,-1,0)
25.54	3.4880	2.8	(1,-1,0,1)
25.54	3.4880	5.5	(1,0,-1,1)
30.23	2.9560	3.8	(2,-1,-1,0)
35.05	2.5600	37.0	(2,0,-2,0)
37.76	2.3824	39.6	(0,0,0,2)
39.98	2.2551	50.0	(2,-2,0,1)
39.98	2.2551	100.0	(2,0,-2,1)
49.11	1.8549	1.6	(2,-1,-1,2)
50.93	1.7929	1.7	(3,-1,-2,1)
52.47	1.7440	21.1	(2,0,-2,2)
62.88	1.4780	15.4	(4,-2,-2,0)
62.88	1.4780	7.7	(2,2,-4,0)
69.67	1.3496	24.9	(2,0,-2,3)
74.07	1.2800	1.1	(4,-4,0,0)
74.07	1.2800	2.3	(4,0,-4,0)
75.73	1.2559	25.5	(4,-2,-2,2)
77.17	1.2362	18.1	(4,0,-4,1)
80.66	1.1912	3.5	(0,0,0,4)
86.27	1.1276	1.5	(4,-4,0,2)
86.27	1.1276	3.0	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

0.15762

eV/atom

Energy/atom

-6.17162

eV/atom

Energy above Hull

0.1576

eV/atom

Uncorrected Energy

-6.1716

eV/atom

Volume/atom

18.03

Å³

c/a Ratio

0.8060

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.6783

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011640

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.781

Family

Ti-based Alloy

Matrix Element

Ti · 0.750

Related Tasks

Related computation task IDs (2)

aaacfnnv aaaefrza

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978255

Reference Citation

The crystal structure and related material properties of MgTi3 were obtained from the Materials Project database (MP-ID: mp-978255, 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_MgTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91200653
_cell_length_b   5.91200653
_cell_length_c   4.76477600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000598
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi3
_chemical_formula_sum   'Mg2 Ti6'
_cell_volume   144.22578281
_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  0.25000000  1.0
  Mg  Mg1  1  0.33333300  0.66666700  0.75000000  1.0
  Ti  Ti2  1  0.16524000  0.33048000  0.25000000  1.0
  Ti  Ti3  1  0.66952000  0.83476000  0.25000000  1.0
  Ti  Ti4  1  0.16524000  0.83476000  0.25000000  1.0
  Ti  Ti5  1  0.83476000  0.16524000  0.75000000  1.0
  Ti  Ti6  1  0.33048000  0.16524000  0.75000000  1.0
  Ti  Ti7  1  0.83476000  0.66952000  0.75000000  1.0

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