La3P2Cl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3251846 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

La3P2Cl

MP-ID

mp-3251846

Elements

Sites

Density

5.2474

g/cm³

Volume

162.69

Å³

Cell a

7.3902

Cell b

7.3902

Cell c

7.3902

α Angle

146.67

β Angle

132.26

γ Angle

59.47

Space Group

Immm

Point Group

mmm

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
13.80	6.4172	2.2	(1,1,-1)
25.60	3.4796	47.7	(1,2,-2)
25.60	3.4796	47.7	(2,1,-1)
25.76	3.4584	99.9	(1,-1,0)
27.80	3.2086	3.5	(2,2,-2)
29.34	3.0444	3.3	(1,1,-2)
29.67	3.0111	91.7	(2,1,-2)
29.67	3.0111	91.7	(1,2,-1)
29.88	2.9905	93.4	(1,-1,1)
38.15	2.3588	1.8	(2,3,-3)
38.15	2.3588	1.8	(3,2,-2)
38.26	2.3522	1.4	(2,2,-3)
38.26	2.3522	2.9	(3,1,-2)
38.26	2.3522	1.4	(2,2,-1)
41.27	2.1877	1.2	(1,3,-3)
41.27	2.1877	1.2	(3,1,-1)
42.25	2.1391	30.5	(3,3,-3)
42.61	2.1219	100.0	(1,2,-3)
42.61	2.1219	33.3	(2,1,0)
42.66	2.1194	34.5	(1,-1,-1)
50.15	1.8192	13.6	(3,3,-4)
50.15	1.8192	13.6	(2,4,-3)
50.42	1.8101	16.0	(2,1,-3)
50.42	1.8101	16.0	(0,3,-1)

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Energy Properties

Formation Energy/atom

-1.93253

eV/atom

Energy/atom

-20.83102

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8310

eV/atom

Volume/atom

27.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

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

La · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.1115

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.365%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7771

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.113

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

Interstitial Alloy

Matrix Element

La · 0.500

Related Tasks

Related computation task IDs (1)

aaahdala

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251846

Reference Citation

The crystal structure and related material properties of La3P2Cl were obtained from the Materials Project database (MP-ID: mp-3251846, 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_La3P2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39022455
_cell_length_b   7.39022445
_cell_length_c   7.39022531
_cell_angle_alpha   146.66867242
_cell_angle_beta   132.26081582
_cell_angle_gamma   59.46839958
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3P2Cl
_chemical_formula_sum   'La3 P2 Cl1'
_cell_volume   162.69174873
_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  0.18048736  0.68048736  0.50000000  1.0
  La  La2  1  0.81951264  0.31951264  0.50000000  1.0
  P  P3  1  0.66326513  0.66326513  0.00000000  1.0
  P  P4  1  0.33673487  0.33673487  1.00000000  1.0
  Cl  Cl5  1  0.00000000  0.00000000  0.00000000  1.0

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