Mg3Ti

传统材料 TRA

MP-ID: mp-1016242 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Mg3Ti

MP-ID

mp-1016242

Elements

Sites

Density

2.3652

g/cm³

Volume

84.80

Å³

Cell a

3.0674

Cell b

5.0496

Cell c

5.4746

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
16.19	5.4746	12.8	(0,0,1)
17.56	5.0496	8.0	(0,1,0)
23.97	3.7118	5.5	(0,1,1)
29.11	3.0674	2.2	(1,0,0)
32.72	2.7373	13.5	(0,0,2)
33.49	2.6760	26.6	(1,0,1)
34.20	2.6216	2.7	(1,1,0)
35.56	2.5248	40.5	(0,2,0)
37.37	2.4065	53.4	(0,1,2)
38.06	2.3645	100.0	(1,1,1)
39.30	2.2927	2.4	(0,2,1)
46.59	1.9494	1.0	(1,2,0)
48.05	1.8933	3.2	(1,1,2)
49.09	1.8559	8.0	(0,2,2)
49.64	1.8364	16.3	(1,2,1)
58.89	1.5683	16.8	(1,0,3)
60.35	1.5337	7.9	(2,0,0)
65.05	1.4338	9.4	(0,3,2)
65.51	1.4248	18.1	(1,3,1)
68.56	1.3687	1.5	(0,0,4)
70.36	1.3380	2.5	(2,0,2)
70.71	1.3322	18.5	(1,2,3)
71.41	1.3210	6.5	(0,1,4)
72.05	1.3108	8.9	(2,2,0)

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Energy Properties

Formation Energy/atom

0.20019

eV/atom

Energy/atom

-2.99654

eV/atom

Energy above Hull

0.2002

eV/atom

Uncorrected Energy

-2.9965

eV/atom

Volume/atom

21.20

Å³

c/a Ratio

1.7848

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5810

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018640

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

0.753

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (2)

aaacfvlk aaacfvqs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016242

Reference Citation

The crystal structure and related material properties of Mg3Ti were obtained from the Materials Project database (MP-ID: mp-1016242, 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_Mg3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06740400
_cell_length_b   5.04957400
_cell_length_c   5.47463700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ti
_chemical_formula_sum   'Mg3 Ti1'
_cell_volume   84.79710955
_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  0.66374500  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.32300300  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.84595700  1.0
  Ti  Ti3  1  0.50000000  0.00000000  0.16729500  1.0

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