Lu2PCl2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201536 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Lu2PCl2

MP-ID

mp-3201536

Elements

Sites

Density

5.6163

g/cm³

Volume

133.58

Å³

Cell a

3.8252

Cell b

3.8252

Cell c

10.5417

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
8.39	10.5417	100.0	(0,0,0,1)
16.82	5.2709	4.3	(0,0,0,2)
25.35	3.5139	7.5	(0,0,0,3)
26.91	3.3128	12.9	(1,0,-1,0)
28.24	3.1604	24.1	(1,0,-1,1)
31.91	2.8048	40.6	(1,0,-1,2)
31.91	2.8048	20.3	(0,1,-1,2)
34.02	2.6354	4.8	(0,0,0,4)
37.30	2.4104	20.0	(1,0,-1,3)
43.90	2.0624	12.9	(1,0,-1,4)
47.54	1.9126	17.1	(2,-1,-1,0)
48.37	1.8819	8.9	(2,-1,-1,1)
51.37	1.7787	14.2	(1,0,-1,5)
52.05	1.7570	1.2	(0,0,0,6)
54.63	1.6799	2.1	(2,-1,-1,3)
54.63	1.6799	4.1	(1,1,-2,3)
55.48	1.6564	1.7	(2,0,-2,0)
56.22	1.6363	2.7	(2,0,-2,1)
56.22	1.6363	1.3	(0,2,-2,1)
58.40	1.5802	10.7	(2,0,-2,2)
59.56	1.5522	3.8	(1,0,-1,6)
59.74	1.5479	6.1	(2,-1,-1,4)
61.58	1.5060	2.5	(0,0,0,7)
61.93	1.4983	4.5	(2,0,-2,3)

Get direct link

Energy Properties

Formation Energy/atom

-2.12710

eV/atom

Energy/atom

-21.62044

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6204

eV/atom

Volume/atom

26.72

Å³

c/a Ratio

2.7558

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Lu · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.741%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8453

smaller = more stable mixing

VEC

3.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.415

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.400

Related Tasks

Related computation task IDs (1)

aaahaeaa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201536

Reference Citation

The crystal structure and related material properties of Lu2PCl2 were obtained from the Materials Project database (MP-ID: mp-3201536, 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_Lu2PCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82523147
_cell_length_b   3.82523116
_cell_length_c   10.54169105
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000267
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2PCl2
_chemical_formula_sum   'Lu2 P1 Cl2'
_cell_volume   133.58457351
_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
  Lu  Lu0  1  0.33333300  0.66666700  0.85915672  1.0
  Lu  Lu1  1  0.66666700  0.33333300  0.14084328  1.0
  P  P2  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl3  1  0.66666700  0.33333300  0.70652270  1.0
  Cl  Cl4  1  0.33333300  0.66666700  0.29347730  1.0

Get direct link