LaTlZn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018755 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LaTlZn

MP-ID

mp-1018755

Elements

Sites

Density

8.4889

g/cm³

Volume

159.89

Å³

Cell a

4.8485

Cell b

4.8485

Cell c

7.8539

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
22.64	3.9269	8.8	(0,0,0,2)
24.03	3.7029	31.0	(1,0,-1,1)
31.18	2.8681	100.0	(1,0,-1,2)
37.08	2.4243	70.6	(2,-1,-1,0)
40.61	2.2215	8.2	(1,0,-1,3)
43.89	2.0628	9.7	(2,-1,-1,2)
44.68	2.0283	6.3	(2,0,-2,1)
46.24	1.9635	12.6	(0,0,0,4)
49.21	1.8515	28.1	(2,0,-2,2)
56.16	1.6379	3.3	(2,0,-2,3)
59.42	1.5556	5.7	(3,-1,-2,1)
60.70	1.5258	33.5	(2,-1,-1,4)
63.19	1.4714	26.4	(3,-1,-2,2)
63.20	1.4712	2.4	(1,0,-1,5)
66.84	1.3996	12.5	(3,0,-3,0)
69.23	1.3571	3.7	(3,-1,-2,3)
71.57	1.3184	2.3	(3,0,-3,2)
76.18	1.2497	5.1	(1,0,-1,6)
76.18	1.2497	2.5	(1,-1,0,6)
78.99	1.2121	7.8	(4,-2,-2,0)
83.46	1.1582	1.5	(4,-2,-2,2)
84.01	1.1520	1.5	(4,-1,-3,1)
85.13	1.1397	13.1	(3,0,-3,4)
87.34	1.1165	11.0	(4,-1,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.36004

eV/atom

Energy/atom

-3.21578

eV/atom

Energy above Hull

0.0282

eV/atom

Uncorrected Energy

-3.2158

eV/atom

Volume/atom

26.65

Å³

c/a Ratio

1.6199

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0075

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2936

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.053%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2525

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.535

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.371

Family

La-rich Multi-Component

Matrix Element

La · 0.333

Related Tasks

Related computation task IDs (5)

aaadcpmf aaadmjui aaadstyo aaaeulad aaafdisv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018755

Reference Citation

The crystal structure and related material properties of LaTlZn were obtained from the Materials Project database (MP-ID: mp-1018755, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LaTlZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84849985
_cell_length_b   4.84849985
_cell_length_c   7.85385200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999799
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTlZn
_chemical_formula_sum   'La2 Tl2 Zn2'
_cell_volume   159.89251254
_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
  La  La0  1  0.00000000  0.00000000  0.50000000  1.0
  La  La1  1  0.00000000  0.00000000  0.00000000  1.0
  Tl  Tl2  1  0.33333300  0.66666700  0.25000000  1.0
  Tl  Tl3  1  0.66666700  0.33333300  0.75000000  1.0
  Zn  Zn4  1  0.33333300  0.66666700  0.75000000  1.0
  Zn  Zn5  1  0.66666700  0.33333300  0.25000000  1.0

Get direct link