TlAu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-978969 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

TlAu3

MP-ID

mp-978969

Elements

Sites

Density

16.3020

g/cm³

Volume

81.01

Å³

Cell a

5.4599

Cell b

5.4599

Cell c

5.4599

α Angle

134.69

β Angle

134.69

γ Angle

66.01

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 9)

2θ	d (Å)	I	hkl
36.01	2.4942	100.0	(2,0,-1)
39.36	2.2894	19.7	(2,2,-2)
43.01	2.1031	30.7	(1,-1,1)
59.70	1.5488	23.6	(3,1,-3)
62.45	1.4871	10.3	(2,-2,0)
69.18	1.3579	15.3	(3,3,-4)
74.25	1.2773	25.2	(3,-1,-2)
76.36	1.2471	11.7	(4,0,-2)
84.67	1.1447	2.3	(4,4,-4)

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Energy Properties

Formation Energy/atom

0.07767

eV/atom

Energy/atom

-51.15587

eV/atom

Energy above Hull

0.0948

eV/atom

Uncorrected Energy

-2.9655

eV/atom

Volume/atom

20.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

86.313

GPa

G_VRH

9.318

GPa

Young's Modulus E

26.983

GPa

Poisson Ratio ν

0.448

Pugh Ratio K/G

9.263

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.356

Lame λ

80.101

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.743

Family

Binary Alloy

Matrix Element

Au · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3560

Homogeneous Poisson ν

0.4480

Debye Temperature

94.0

Sound Velocity

861.3

m/s

Homogeneity

0.4480

Related Tasks

Related computation task IDs (5)

aaadcrll aaadnvab aaadwnqz aaaetchj aaafxfhl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978969

Reference Citation

The crystal structure and related material properties of TlAu3 were obtained from the Materials Project database (MP-ID: mp-978969, 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_TlAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45994284
_cell_length_b   5.45994284
_cell_length_c   5.45994284
_cell_angle_alpha   134.68905005
_cell_angle_beta   134.68905005
_cell_angle_gamma   66.01373131
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAu3
_chemical_formula_sum   'Tl1 Au3'
_cell_volume   81.00832767
_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
  Tl  Tl0  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au1  1  0.75000000  0.25000000  0.50000000  1.0
  Au  Au2  1  0.25000000  0.75000000  0.50000000  1.0
  Au  Au3  1  0.50000000  0.50000000  0.00000000  1.0

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