Mg7TiH16

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-644281 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Mg7TiH16

MP-ID

mp-644281

Elements

Sites

Density

1.8618

g/cm³

Volume

208.82

Å³

Cell a

6.6593

Cell b

6.6593

Cell c

6.6593

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 12)

2θ	d (Å)	I	hkl
16.30	5.4373	6.2	(1,1,1)
18.85	4.7088	3.2	(1,1,0)
26.77	3.3297	2.5	(2,1,1)
31.51	2.8395	3.2	(2,2,1)
32.95	2.7187	100.0	(2,2,2)
38.23	2.3544	40.3	(2,2,0)
41.81	2.1606	1.2	(3,2,2)
42.95	2.1059	1.1	(3,2,1)
55.17	1.6648	35.9	(4,2,2)
65.77	1.4198	36.2	(4,4,2)
69.10	1.3593	9.4	(4,4,4)
81.82	1.1772	4.9	(4,4,0)

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Energy Properties

Formation Energy/atom

-0.23533

eV/atom

Energy/atom

-3.30331

eV/atom

Energy above Hull

0.0872

eV/atom

Uncorrected Energy

-3.1840

eV/atom

Volume/atom

8.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8229

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008730

μB/Å³

Elastic Properties

K_VRH

63.812

GPa

G_VRH

30.422

GPa

Young's Modulus E

78.751

GPa

Poisson Ratio ν

0.294

Pugh Ratio K/G

2.098

Vickers Hardness Est.

3.199

GPa

Ductility

Brittle

Anisotropy

2.713

Lame λ

43.531

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.7130

Homogeneous Poisson ν

0.2940

Debye Temperature

668.6

Sound Velocity

4,511.9

m/s

Homogeneity

0.2940

Related Tasks

Related computation task IDs (3)

aaachrwg aaadqyvb aaaeajrc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644281

Reference Citation

The crystal structure and related material properties of Mg7TiH16 were obtained from the Materials Project database (MP-ID: mp-644281, 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_Mg7TiH16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65929691
_cell_length_b   6.65929691
_cell_length_c   6.65929691
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg7TiH16
_chemical_formula_sum   'Mg7 Ti1 H16'
_cell_volume   208.81906045
_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  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg4  1  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.00000000  1.0
  Mg  Mg6  1  0.50000000  0.00000000  0.00000000  1.0
  Ti  Ti7  1  0.00000000  0.00000000  0.00000000  1.0
  H  H8  1  0.88055600  0.88055600  0.35833300  1.0
  H  H9  1  0.88055600  0.35833300  0.88055600  1.0
  H  H10  1  0.35833300  0.88055600  0.88055600  1.0
  H  H11  1  0.88055600  0.88055600  0.88055600  1.0
  H  H12  1  0.11944400  0.11944400  0.64166700  1.0
  H  H13  1  0.11944400  0.64166700  0.11944400  1.0
  H  H14  1  0.64166700  0.11944400  0.11944400  1.0
  H  H15  1  0.11944400  0.11944400  0.11944400  1.0
  H  H16  1  0.62782300  0.62782300  0.11653100  1.0
  H  H17  1  0.62782300  0.11653100  0.62782300  1.0
  H  H18  1  0.11653100  0.62782300  0.62782300  1.0
  H  H19  1  0.62782300  0.62782300  0.62782300  1.0
  H  H20  1  0.37217700  0.37217700  0.88346900  1.0
  H  H21  1  0.37217700  0.88346900  0.37217700  1.0
  H  H22  1  0.88346900  0.37217700  0.37217700  1.0
  H  H23  1  0.37217700  0.37217700  0.37217700  1.0

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