K3TlAu5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-976190 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

K3TlAu5

MP-ID

mp-976190

Elements

Sites

Density

9.1309

g/cm³

Volume

475.21

Å³

Cell a

5.6709

Cell b

8.4005

Cell c

11.1888

α Angle

112.05

β Angle

104.68

γ Angle

90.00

Space Group

Imma

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
8.86	9.9753	27.0	(0,0,1)
11.43	7.7422	2.6	(0,1,0)
17.01	5.2141	86.1	(0,1,1)
18.88	4.7002	100.0	(1,1,-1)
22.97	3.8711	1.1	(0,2,0)
24.70	3.6042	1.8	(0,1,2)
27.77	3.2128	6.3	(0,2,1)
29.68	3.0098	30.2	(1,-2,-1)
31.55	2.8354	11.6	(2,0,-1)
32.84	2.7274	11.7	(2,0,-2)
33.00	2.7145	7.0	(1,-1,-3)
33.00	2.7145	21.1	(1,1,-4)
33.19	2.6990	11.5	(0,1,3)
33.66	2.6625	7.5	(2,1,-1)
34.40	2.6071	18.6	(0,2,2)
34.40	2.6071	18.6	(0,2,-4)
34.76	2.5807	6.5	(0,3,0)
34.81	2.5769	20.6	(1,-2,-2)
35.76	2.5108	7.0	(1,3,-2)
36.01	2.4938	2.0	(0,0,4)
36.06	2.4910	2.9	(2,-1,-2)
36.06	2.4910	2.9	(2,1,0)
36.92	2.4348	12.6	(1,-3,0)
38.30	2.3501	36.2	(2,2,-2)

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Energy Properties

Formation Energy/atom

-0.28741

eV/atom

Energy/atom

-2.74685

eV/atom

Energy above Hull

0.0001

eV/atom

Uncorrected Energy

-36.3600

eV/atom

Volume/atom

26.40

Å³

c/a Ratio

1.9730

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.556

Element Family

5d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

2.1243

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.147%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7898

smaller = more stable mixing

VEC

6.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.370

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.648

Family

Au-rich Multi-Component

Matrix Element

Au · 0.556

Related Tasks

Related computation task IDs (5)

aaadnkye aaadrclt aaaeklgq aaaepmiv aaafwvgc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976190

Reference Citation

The crystal structure and related material properties of K3TlAu5 were obtained from the Materials Project database (MP-ID: mp-976190, 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_K3TlAu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67086705
_cell_length_b   8.40052579
_cell_length_c   11.18875066
_cell_angle_alpha   112.04906722
_cell_angle_beta   104.67988150
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3TlAu5
_chemical_formula_sum   'K6 Tl2 Au10'
_cell_volume   475.20512642
_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
  K  K0  1  0.08818870  0.70869773  0.17637640  1.0
  K  K1  1  0.58818870  0.96767867  0.17637640  1.0
  K  K2  1  0.75000000  0.36969311  0.50000000  1.0
  K  K3  1  0.25000000  0.63030789  0.50000000  1.0
  K  K4  1  0.41181130  0.03232033  0.82362360  1.0
  K  K5  1  0.91181230  0.29130227  0.82362360  1.0
  Tl  Tl6  1  0.25000000  0.08569603  0.50000000  1.0
  Tl  Tl7  1  0.75000000  0.91430397  0.50000000  1.0
  Au  Au8  1  0.00000000  -0.00000000  0.00000000  1.0
  Au  Au9  1  0.50000000  0.50000000  -0.00000000  1.0
  Au  Au10  1  0.30884021  0.30884121  0.11768242  1.0
  Au  Au11  1  0.80884021  0.30884121  0.11768242  1.0
  Au  Au12  1  0.14365316  0.18893878  0.28730633  1.0
  Au  Au13  1  0.64365316  0.59836755  0.28730633  1.0
  Au  Au14  1  0.35634684  0.40163245  0.71269267  1.0
  Au  Au15  1  0.85634684  0.81106022  0.71269267  1.0
  Au  Au16  1  0.19116079  0.69116079  0.88231958  1.0
  Au  Au17  1  0.69115979  0.69116079  0.88231958  1.0

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