La3PbC

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10611 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

La3PbC

MP-ID

mp-10611

Elements

Sites

Density

7.3429

g/cm³

Volume

143.81

Å³

Cell a

5.2392

Cell b

5.2392

Cell c

5.2392

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

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
24.02	3.7047	1.4	(1,0,1)
24.02	3.7047	1.4	(0,1,1)
24.02	3.7047	1.4	(1,1,0)
29.53	3.0248	100.0	(1,1,1)
34.23	2.6196	18.3	(0,0,2)
34.23	2.6196	18.3	(2,0,0)
34.23	2.6196	18.3	(0,2,0)
49.19	1.8523	13.1	(2,0,2)
49.19	1.8523	13.1	(0,2,2)
49.19	1.8523	13.1	(2,2,0)
58.42	1.5797	14.9	(1,1,3)
58.42	1.5797	14.9	(3,1,1)
58.42	1.5797	14.9	(1,3,1)
61.29	1.5124	13.6	(2,2,2)
72.11	1.3098	2.1	(0,0,4)
72.11	1.3098	2.1	(4,0,0)
72.11	1.3098	2.1	(0,4,0)
79.79	1.2020	6.1	(3,1,3)
79.79	1.2020	6.1	(1,3,3)
79.79	1.2020	6.1	(3,3,1)
82.30	1.1715	3.0	(2,0,4)
82.30	1.1715	3.0	(0,2,4)
82.30	1.1715	3.0	(4,0,2)
82.30	1.1715	6.0	(4,2,0)

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Energy Properties

Formation Energy/atom

-0.42802

eV/atom

Energy/atom

-5.97835

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.6804

eV/atom

Volume/atom

28.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1915

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.001330

μB/Å³

Elastic Properties

K_VRH

60.770

GPa

G_VRH

39.774

GPa

Young's Modulus E

97.952

GPa

Poisson Ratio ν

0.231

Pugh Ratio K/G

1.528

Vickers Hardness Est.

7.505

GPa

Ductility

Ductile

Anisotropy

0.121

Lame λ

34.254

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.600

Element Family

Lanthanide

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.2179

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.395%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6601

smaller = more stable mixing

VEC

3.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-58.038

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

La · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1210

Homogeneous Poisson ν

0.2310

Debye Temperature

250.5

Sound Velocity

2,578.3

m/s

Homogeneity

0.2310

Related Tasks

Related computation task IDs (5)

aaadmpss aaadrbci aaaegrin aaaeutxf aaafwwws

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10611

Reference Citation

The crystal structure and related material properties of La3PbC were obtained from the Materials Project database (MP-ID: mp-10611, 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_La3PbC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23916418
_cell_length_b   5.23915898
_cell_length_c   5.23918083
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3PbC
_chemical_formula_sum   'La3 Pb1 C1'
_cell_volume   143.80930044
_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  0.50000000  -0.00000000  0.50000000  1.0
  La  La1  1  -0.00000000  0.50000000  0.50000000  1.0
  La  La2  1  0.50000000  0.50000000  0.00000000  1.0
  Pb  Pb3  1  0.00000000  -0.00000000  -0.00000000  1.0
  C  C4  1  0.50000000  0.50000000  0.50000000  1.0

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