TiAu2

传统材料 TRA

MP-ID: mp-1018123 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

TiAu2

MP-ID

mp-1018123

Elements

Sites

Density

14.4760

g/cm³

Volume

50.68

Å³

Cell a

3.4373

Cell b

3.4373

Cell c

4.9302

α Angle

110.40

β Angle

110.40

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
20.71	4.2894	20.3	(0,0,1)
27.96	3.1907	24.9	(1,0,-1)
27.96	3.1907	24.9	(1,0,0)
36.99	2.4305	100.0	(1,-1,0)
41.06	2.1983	74.8	(1,0,-2)
41.06	2.1983	74.8	(1,0,1)
42.13	2.1447	5.2	(0,0,2)
42.76	2.1146	3.5	(1,1,-2)
42.76	2.1146	6.9	(1,-1,1)
42.76	2.1146	3.5	(1,1,0)
53.30	1.7186	35.0	(2,0,-1)
57.29	1.6081	2.2	(1,1,-3)
57.29	1.6081	4.4	(1,-1,2)
57.29	1.6081	2.2	(1,1,1)
57.79	1.5954	3.0	(2,0,-2)
57.79	1.5954	3.0	(2,0,0)
60.29	1.5351	2.1	(1,0,-3)
60.29	1.5351	2.1	(1,0,2)
61.26	1.5131	6.1	(2,1,-2)
61.26	1.5131	6.1	(2,-1,0)
65.26	1.4298	9.5	(0,0,3)
69.41	1.3540	15.9	(2,1,-3)
69.41	1.3540	15.9	(2,-1,-2)
69.41	1.3540	15.9	(2,-1,1)

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Energy Properties

Formation Energy/atom

-0.48334

eV/atom

Energy/atom

-38.51924

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.5192

eV/atom

Volume/atom

16.89

Å³

c/a Ratio

1.4343

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5088

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.010040

μB/Å³

Elastic Properties

K_VRH

147.433

GPa

G_VRH

25.114

GPa

Young's Modulus E

71.294

GPa

Poisson Ratio ν

0.419

Pugh Ratio K/G

5.871

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-33.307

Lame λ

130.690

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.913

Family

Binary Alloy

Matrix Element

Au · 0.667

Related Tasks

Related computation task IDs (5)

aaacimnr aaaegzkm aaaeunwk aaafalxh aaafdemr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018123

Reference Citation

The crystal structure and related material properties of TiAu2 were obtained from the Materials Project database (MP-ID: mp-1018123, 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_TiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43727479
_cell_length_b   3.43727479
_cell_length_c   4.93015943
_cell_angle_alpha   110.40153376
_cell_angle_beta   110.40153376
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAu2
_chemical_formula_sum   'Ti1 Au2'
_cell_volume   50.67875710
_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
  Ti  Ti0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Au  Au1  1  0.66438337  0.66438337  0.32876673  1.0
  Au  Au2  1  0.33561663  0.33561663  0.67123327  1.0

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