Mg5Ti

传统材料 TRA

MP-ID: mp-1094498 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Mg5Ti

MP-ID

mp-1094498

Elements

Sites

Density

2.1452

g/cm³

Volume

131.12

Å³

Cell a

5.4825

Cell b

5.4825

Cell c

5.0371

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

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 20)

2θ	d (Å)	I	hkl
17.61	5.0371	2.5	(0,0,0,1)
18.69	4.7480	7.1	(1,0,-1,0)
25.79	3.4550	5.3	(1,0,-1,1)
32.67	2.7412	25.4	(2,-1,-1,0)
35.65	2.5186	25.3	(0,0,0,2)
37.35	2.4078	100.0	(2,-1,-1,1)
40.55	2.2249	1.6	(1,0,-1,2)
42.08	2.1474	1.6	(2,0,-2,1)
49.12	1.8546	15.1	(2,-1,-1,2)
54.26	1.6905	1.2	(3,-1,-2,1)
58.30	1.5827	11.2	(3,0,-3,0)
58.30	1.5827	5.6	(3,-3,0,0)
65.15	1.4318	17.7	(2,-1,-1,3)
68.45	1.3706	2.6	(4,-2,-2,0)
70.24	1.3400	18.4	(3,0,-3,2)
71.31	1.3225	13.2	(4,-2,-2,1)
75.50	1.2593	2.4	(0,0,0,4)
79.64	1.2039	1.1	(2,2,-4,2)
79.64	1.2039	2.2	(4,-2,-2,2)
84.71	1.1443	2.7	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

0.19018

eV/atom

Energy/atom

-2.48446

eV/atom

Energy above Hull

0.1902

eV/atom

Uncorrected Energy

-2.4845

eV/atom

Volume/atom

21.85

Å³

c/a Ratio

0.9188

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0066

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.751

Family

Mg-based Alloy

Matrix Element

Mg · 0.833

Related Tasks

Related computation task IDs (1)

aaadxhal

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094498

Reference Citation

The crystal structure and related material properties of Mg5Ti were obtained from the Materials Project database (MP-ID: mp-1094498, 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_Mg5Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48247781
_cell_length_b   5.48247781
_cell_length_c   5.03713600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999766
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Ti
_chemical_formula_sum   'Mg5 Ti1'
_cell_volume   131.11974116
_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  0.67005300  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.32994700  0.32994700  0.00000000  1.0
  Mg  Mg2  1  0.00000000  0.67005300  0.00000000  1.0
  Mg  Mg3  1  0.66666700  0.33333300  0.50000000  1.0
  Mg  Mg4  1  0.33333300  0.66666700  0.50000000  1.0
  Ti  Ti5  1  0.00000000  0.00000000  0.50000000  1.0

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