TiAu

传统材料 TRA

MP-ID: mp-998985 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

TiAu

MP-ID

mp-998985

Elements

Sites

Density

12.0503

g/cm³

Volume

67.48

Å³

Cell a

4.6151

Cell b

2.9552

Cell c

4.9475

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
17.93	4.9475	17.6	(0,0,1)
26.41	3.3748	55.9	(1,0,1)
30.24	2.9552	25.5	(0,1,0)
35.38	2.5371	18.0	(0,1,1)
36.32	2.4738	15.5	(0,0,2)
39.03	2.3075	34.8	(2,0,0)
40.58	2.2233	100.0	(1,1,1)
41.41	2.1803	37.3	(1,0,2)
43.26	2.0913	4.2	(2,0,1)
47.96	1.8969	5.2	(0,1,2)
50.16	1.8188	13.4	(2,1,0)
52.13	1.7545	15.8	(1,1,2)
53.69	1.7071	10.8	(2,1,1)
54.37	1.6874	9.6	(2,0,2)
55.74	1.6492	4.9	(0,0,3)
62.90	1.4776	8.5	(0,2,0)
63.31	1.4690	5.5	(3,0,1)
63.49	1.4653	4.7	(2,1,2)
64.73	1.4401	15.0	(0,1,3)
65.98	1.4158	1.3	(0,2,1)
69.44	1.3535	8.4	(1,2,1)
70.14	1.3417	5.1	(2,0,3)
71.76	1.3154	18.4	(3,1,1)
72.33	1.3064	7.1	(3,0,2)

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Energy Properties

Formation Energy/atom

-0.47585

eV/atom

Energy/atom

-32.23721

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-32.2372

eV/atom

Volume/atom

16.87

Å³

c/a Ratio

1.0720

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3123

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.034270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.789

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Related Tasks

Related computation task IDs (5)

aaaciqcd aaadstse aaaemskx aaaeuufj aaafjidw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998985

Reference Citation

The crystal structure and related material properties of TiAu were obtained from the Materials Project database (MP-ID: mp-998985, 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_TiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61507137
_cell_length_b   2.95519440
_cell_length_c   4.94751300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAu
_chemical_formula_sum   'Ti2 Au2'
_cell_volume   67.47632490
_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
  Ti  Ti0  1  0.25000000  -0.00000000  0.32019001  1.0
  Ti  Ti1  1  0.75000000  -0.00000000  0.67980899  1.0
  Au  Au2  1  0.25000000  0.50000000  0.82410998  1.0
  Au  Au3  1  0.75000000  0.50000000  0.17589002  1.0

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