LaPaTe6

High-Entropy Materials HEA

MP-ID: mp-3251679 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaPaTe6

MP-ID

mp-3251679

Elements

Sites

Density

7.2238

g/cm³

Volume

261.03

Å³

Cell a

13.3895

Cell b

13.3895

Cell c

4.4464

α Angle

90.00

β Angle

90.00

γ Angle

160.89

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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 24)

2θ	d (Å)	I	hkl
6.69	13.2036	32.7	(1,-1,0)
13.41	6.6018	21.1	(2,-2,0)
19.97	4.4464	1.1	(0,0,1)
20.18	4.4012	1.9	(3,-3,0)
20.25	4.3844	5.1	(1,0,0)
21.08	4.2139	9.0	(1,-1,1)
22.40	3.9686	7.2	(2,-1,0)
24.13	3.6880	2.0	(2,-2,1)
27.01	3.3009	39.6	(4,-4,0)
28.54	3.1280	6.6	(3,-3,1)
28.59	3.1219	27.4	(1,0,1)
30.18	2.9608	100.0	(2,-1,1)
31.09	2.8765	7.6	(4,-3,0)
31.09	2.8765	7.6	(3,-4,0)
33.16	2.7016	61.1	(3,-2,1)
33.82	2.6504	19.6	(4,-4,1)
33.95	2.6407	1.1	(5,-5,0)
36.70	2.4489	8.5	(5,-4,0)
36.70	2.4489	8.5	(4,-5,0)
37.23	2.4152	16.5	(4,-3,1)
37.23	2.4152	16.5	(3,-4,1)
39.70	2.2705	9.7	(5,-5,1)
40.58	2.2232	30.0	(0,0,2)
40.58	2.2231	30.0	(1,1,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.04519

eV/atom

Energy/atom

-33.43321

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.4332

eV/atom

Volume/atom

32.63

Å³

c/a Ratio

0.3321

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0340

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003960

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.766%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3606

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdaep

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251679

Reference Citation

The crystal structure and related material properties of LaPaTe6 were obtained from the Materials Project database (MP-ID: mp-3251679, 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_LaPaTe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.38946842
_cell_length_b   13.38946792
_cell_length_c   4.44643926
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   160.88585580
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaPaTe6
_chemical_formula_sum   'La1 Pa1 Te6'
_cell_volume   261.02707363
_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
  La  La0  1  0.83047738  0.16952262  0.75000000  1.0
  Pa  Pa1  1  0.16773110  0.83226890  0.25000000  1.0
  Te  Te2  1  0.92636736  0.07363264  0.25000000  1.0
  Te  Te3  1  0.07835673  0.92164327  0.75000000  1.0
  Te  Te4  1  0.57837406  0.42162594  0.25000000  1.0
  Te  Te5  1  0.42620353  0.57379647  0.75000000  1.0
  Te  Te6  1  0.29004729  0.70995271  0.25000000  1.0
  Te  Te7  1  0.70244156  0.29755844  0.75000000  1.0

Get direct link