La5MnPb3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1106340 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

La5MnPb3

MP-ID

mp-1106340

Elements

Sites

Density

7.7616

g/cm³

Volume

586.66

Å³

Cell a

9.7873

Cell b

9.7873

Cell c

7.0719

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

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
10.44	8.4760	3.4	(1,0,-1,0)
18.13	4.8936	1.2	(2,-1,-1,0)
22.09	4.0241	7.7	(2,-1,-1,1)
22.09	4.0241	3.8	(1,1,-2,1)
25.19	3.5359	23.0	(0,0,0,2)
27.33	3.2634	2.3	(1,0,-1,2)
27.85	3.2036	13.4	(3,-1,-2,0)
30.64	2.9182	100.0	(3,-1,-2,1)
31.21	2.8661	93.0	(2,-1,-1,2)
31.67	2.8253	19.3	(3,-3,0,0)
31.67	2.8253	38.6	(3,0,-3,0)
32.99	2.7150	8.8	(2,0,-2,2)
37.90	2.3741	1.4	(3,-1,-2,2)
38.29	2.3508	4.0	(4,-1,-3,0)
38.95	2.3123	5.6	(4,-2,-2,1)
38.95	2.3123	2.8	(2,2,-4,1)
40.43	2.2308	28.6	(4,-1,-3,1)
40.88	2.2073	1.9	(3,0,-3,2)
42.57	2.1237	2.4	(2,-1,-1,3)
42.67	2.1190	1.0	(4,0,-4,0)
45.06	2.0121	18.6	(4,-2,-2,2)
47.91	1.8987	29.3	(3,-1,-2,3)
48.56	1.8749	8.9	(5,-2,-3,1)
49.27	1.8496	4.7	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.36623

eV/atom

Energy/atom

-5.36400

eV/atom

Energy above Hull

0.1246

eV/atom

Uncorrected Energy

-5.3640

eV/atom

Volume/atom

32.59

Å³

c/a Ratio

0.7226

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.5478

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.556

Element Family

Lanthanide

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

0.3608

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.667%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5614

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.277

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.480

Family

La-rich Multi-Component

Matrix Element

La · 0.556

Related Tasks

Related computation task IDs (4)

aaadotxe aaadwntq aaaedaex aaaetrfu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1106340

Reference Citation

The crystal structure and related material properties of La5MnPb3 were obtained from the Materials Project database (MP-ID: mp-1106340, 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_La5MnPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.78725881
_cell_length_b   9.78725881
_cell_length_c   7.07187000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000549
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5MnPb3
_chemical_formula_sum   'La10 Mn2 Pb6'
_cell_volume   586.66073500
_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  0.74921300  0.74921300  0.25000000  1.0
  La  La1  1  0.25078700  0.00000000  0.25000000  1.0
  La  La2  1  0.00000000  0.25078700  0.25000000  1.0
  La  La3  1  0.25078700  0.25078700  0.75000000  1.0
  La  La4  1  0.74921300  0.00000000  0.75000000  1.0
  La  La5  1  0.00000000  0.74921300  0.75000000  1.0
  La  La6  1  0.66666700  0.33333300  0.50000000  1.0
  La  La7  1  0.33333300  0.66666700  0.50000000  1.0
  La  La8  1  0.33333300  0.66666700  0.00000000  1.0
  La  La9  1  0.66666700  0.33333300  0.00000000  1.0
  Mn  Mn10  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn11  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb12  1  0.39415800  0.39415800  0.25000000  1.0
  Pb  Pb13  1  0.60584200  0.00000000  0.25000000  1.0
  Pb  Pb14  1  0.00000000  0.60584200  0.25000000  1.0
  Pb  Pb15  1  0.60584200  0.60584200  0.75000000  1.0
  Pb  Pb16  1  0.39415800  0.00000000  0.75000000  1.0
  Pb  Pb17  1  0.00000000  0.39415800  0.75000000  1.0

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