TiZn2

传统材料 TRA 弹性数据 ELA

MP-ID: mp-30882 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

TiZn2

MP-ID

mp-30882

Elements

Sites

Density

6.6814

g/cm³

Volume

177.64

Å³

Cell a

5.0265

Cell b

5.0265

Cell c

8.1184

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 24)

2θ	d (Å)	I	hkl
20.40	4.3531	19.4	(1,0,-1,0)
21.90	4.0592	12.3	(0,0,0,2)
23.19	3.8364	11.6	(1,0,-1,1)
35.73	2.5132	5.4	(2,-1,-1,0)
35.73	2.5132	10.9	(1,1,-2,0)
39.20	2.2982	56.6	(1,0,-1,3)
41.49	2.1765	5.3	(2,0,-2,0)
41.49	2.1765	2.6	(0,2,-2,0)
42.30	2.1368	94.4	(2,-1,-1,2)
43.03	2.1023	100.0	(2,0,-2,1)
44.65	2.0296	24.6	(0,0,0,4)
47.39	1.9182	22.8	(2,0,-2,2)
47.39	1.9182	11.4	(0,2,-2,2)
49.55	1.8395	14.7	(1,0,-1,4)
54.07	1.6960	8.5	(2,0,-2,3)
54.07	1.6960	4.3	(0,2,-2,3)
55.88	1.6453	5.4	(3,-1,-2,0)
64.19	1.4510	1.6	(3,0,-3,0)
66.51	1.4059	17.3	(3,-1,-2,3)
68.70	1.3664	13.6	(3,0,-3,2)
68.70	1.3664	6.8	(0,3,-3,2)
69.47	1.3531	3.5	(0,0,0,6)
72.65	1.3015	26.3	(2,0,-2,5)
73.26	1.2921	2.4	(1,0,-1,6)

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Energy Properties

Formation Energy/atom

-0.19797

eV/atom

Energy/atom

-3.66963

eV/atom

Energy above Hull

0.0038

eV/atom

Uncorrected Energy

-10.5330

eV/atom

Volume/atom

14.80

Å³

c/a Ratio

1.6151

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.6266

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.031680

μB/Å³

Elastic Properties

K_VRH

105.490

GPa

G_VRH

65.278

GPa

Young's Modulus E

162.347

GPa

Poisson Ratio ν

0.244

Pugh Ratio K/G

1.616

Vickers Hardness Est.

10.146

GPa

Ductility

Ductile

Anisotropy

0.018

Lame λ

61.971

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0180

Homogeneous Poisson ν

0.2440

Debye Temperature

420.4

Sound Velocity

3,467.5

m/s

Homogeneity

0.2440

Related Tasks

Related computation task IDs (5)

aaadmxlm aaadsqeu aaaelutl aaaetxsr aaafwypq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30882

Reference Citation

The crystal structure and related material properties of TiZn2 were obtained from the Materials Project database (MP-ID: mp-30882, 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_TiZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02647857
_cell_length_b   5.02647822
_cell_length_c   8.11843830
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000225
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZn2
_chemical_formula_sum   'Ti4 Zn8'
_cell_volume   177.63590646
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.33333300  0.66666700  0.06542920  1.0
  Ti  Ti1  1  0.66666700  0.33333300  0.56540404  1.0
  Ti  Ti2  1  0.66666700  0.33333300  0.93457080  1.0
  Ti  Ti3  1  0.33333300  0.66666700  0.43459596  1.0
  Zn  Zn4  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Zn  Zn5  1  -0.00000000  -0.00000000  0.50000000  1.0
  Zn  Zn6  1  0.82867753  0.65735406  0.24964945  1.0
  Zn  Zn7  1  0.17132247  0.82867753  0.75035055  1.0
  Zn  Zn8  1  0.65735406  0.82867753  0.75035055  1.0
  Zn  Zn9  1  0.34264594  0.17132247  0.24964945  1.0
  Zn  Zn10  1  0.82867753  0.17132247  0.24964945  1.0
  Zn  Zn11  1  0.17132247  0.34264594  0.75035055  1.0

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