Mg4Ti3

传统材料 TRA

MP-ID: mp-1094481 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Mg4Ti3

MP-ID

mp-1094481

Elements

Sites

Density

2.8161

g/cm³

Volume

284.00

Å³

Cell a

8.1941

Cell b

8.1941

Cell c

4.8841

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/m

Point Group

6/m

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
12.47	7.0963	42.7	(1,0,-1,0)
33.41	2.6822	25.0	(3,-1,-2,0)
36.80	2.4421	26.2	(0,0,0,2)
38.28	2.3510	100.0	(3,-1,-2,1)
39.01	2.3092	4.4	(1,0,-1,2)
42.46	2.1289	2.4	(3,0,-3,1)
46.12	1.9682	1.5	(4,-1,-3,0)
48.17	1.8891	4.6	(4,-2,-2,1)
49.96	1.8255	4.2	(4,-1,-3,1)
50.55	1.8057	14.2	(3,-1,-2,2)
59.71	1.5485	14.1	(5,-1,-4,0)
60.41	1.5324	1.3	(4,-1,-3,2)
67.27	1.3917	16.7	(3,-1,-2,3)
70.18	1.3411	2.9	(6,-2,-4,0)
72.24	1.3078	15.2	(5,-1,-4,2)
73.19	1.2932	10.1	(6,-2,-4,1)
74.44	1.2746	1.1	(4,-2,-2,3)
74.44	1.2745	1.4	(6,-1,-5,0)
75.84	1.2545	1.1	(4,-1,-3,3)
78.30	1.2210	2.4	(0,0,0,4)
81.97	1.1755	3.6	(6,-2,-4,2)
85.59	1.1347	1.5	(7,-3,-4,1)
86.05	1.1299	1.9	(6,-1,-5,2)
87.85	1.1113	2.5	(3,-1,-2,4)

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Energy Properties

Formation Energy/atom

0.14745

eV/atom

Energy/atom

-4.16803

eV/atom

Energy above Hull

0.1475

eV/atom

Uncorrected Energy

-4.1680

eV/atom

Volume/atom

20.29

Å³

c/a Ratio

0.5961

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7236

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.720

Family

Mg-based Alloy

Matrix Element

Mg · 0.571

Related Tasks

Related computation task IDs (1)

aaadbgvz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094481

Reference Citation

The crystal structure and related material properties of Mg4Ti3 were obtained from the Materials Project database (MP-ID: mp-1094481, 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_Mg4Ti3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19409797
_cell_length_b   8.19409797
_cell_length_c   4.88414200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999980
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Ti3
_chemical_formula_sum   'Mg8 Ti6'
_cell_volume   284.00188290
_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  0.62583100  0.53668000  0.75000000  1.0
  Mg  Mg1  1  0.37416900  0.46332000  0.25000000  1.0
  Mg  Mg2  1  0.33333300  0.66666700  0.75000000  1.0
  Mg  Mg3  1  0.53668000  0.91084900  0.25000000  1.0
  Mg  Mg4  1  0.91084900  0.37416900  0.75000000  1.0
  Mg  Mg5  1  0.08915100  0.62583100  0.25000000  1.0
  Mg  Mg6  1  0.46332000  0.08915100  0.75000000  1.0
  Mg  Mg7  1  0.66666700  0.33333300  0.25000000  1.0
  Ti  Ti8  1  0.82913400  0.78770600  0.25000000  1.0
  Ti  Ti9  1  0.17086600  0.21229400  0.75000000  1.0
  Ti  Ti10  1  0.78770600  0.95857200  0.75000000  1.0
  Ti  Ti11  1  0.95857200  0.17086600  0.25000000  1.0
  Ti  Ti12  1  0.04142800  0.82913400  0.75000000  1.0
  Ti  Ti13  1  0.21229400  0.04142800  0.25000000  1.0

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