TiAu

传统材料 TRA

MP-ID: mp-998972 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

TiAu

MP-ID

mp-998972

Elements

Sites

Density

12.0710

g/cm³

Volume

67.36

Å³

Cell a

3.3223

Cell b

3.3223

Cell c

6.1029

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

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 23)

2θ	d (Å)	I	hkl
14.51	6.1029	42.5	(0,0,1)
29.27	3.0515	1.8	(0,0,2)
30.64	2.9179	47.4	(1,0,1)
38.31	2.3492	58.7	(1,1,0)
40.12	2.2474	100.0	(1,0,2)
41.17	2.1924	14.8	(1,1,1)
44.54	2.0343	5.9	(0,0,3)
48.93	1.8615	1.7	(1,1,2)
52.76	1.7349	4.1	(1,0,3)
55.30	1.6611	20.0	(2,0,0)
57.50	1.6028	5.8	(2,0,1)
60.17	1.5378	10.0	(1,1,3)
60.70	1.5257	6.7	(0,0,4)
64.56	1.4436	12.5	(2,1,1)
67.56	1.3865	2.6	(1,0,4)
70.50	1.3358	37.6	(2,1,2)
73.62	1.2867	5.7	(2,0,3)
74.10	1.2796	14.9	(1,1,4)
79.96	1.1998	2.7	(2,1,3)
82.04	1.1746	6.5	(2,2,0)
83.88	1.1534	2.2	(2,2,1)
84.58	1.1457	4.9	(1,0,5)
86.64	1.1237	10.2	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.47591

eV/atom

Energy/atom

-32.23727

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.2373

eV/atom

Volume/atom

16.84

Å³

c/a Ratio

1.8370

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

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)

aaadmiro aaadsohv aaaeillp aaaeuiax aaafilht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998972

Reference Citation

The crystal structure and related material properties of TiAu were obtained from the Materials Project database (MP-ID: mp-998972, 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   3.32226218
_cell_length_b   3.32226218
_cell_length_c   6.10292196
_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   67.36054947
_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  0.75000000  0.75000000  0.86449885  1.0
  Ti  Ti1  1  0.25000000  0.25000000  0.13550115  1.0
  Au  Au2  1  0.75000000  0.75000000  0.36034485  1.0
  Au  Au3  1  0.25000000  0.25000000  0.63965515  1.0

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