LiLu2(Co3P2)3

High-Entropy Materials HEA

MP-ID: mp-3292124 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

LiLu2(Co3P2)3

MP-ID

mp-3292124

Elements

Sites

Density

8.3364

g/cm³

Volume

427.51

Å³

Cell a

3.6241

Cell b

10.1190

Cell c

11.6577

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
8.74	10.1190	8.2	(0,1,0)
11.58	7.6417	3.5	(0,1,1)
15.20	5.8288	18.1	(0,0,2)
17.53	5.0595	14.0	(0,2,0)
17.56	5.0508	7.1	(0,1,2)
19.12	4.6412	7.0	(0,2,1)
24.54	3.6276	6.3	(0,1,3)
27.23	3.2745	26.0	(1,1,1)
27.53	3.2401	1.7	(0,3,1)
28.97	3.0818	5.0	(0,2,3)
29.01	3.0777	10.5	(1,0,2)
30.36	2.9445	9.8	(1,1,2)
30.62	2.9194	15.5	(0,3,2)
30.68	2.9144	1.4	(0,0,4)
31.96	2.8006	3.8	(0,1,4)
35.00	2.5639	6.1	(1,1,3)
35.49	2.5298	2.0	(0,4,0)
35.55	2.5254	1.3	(0,2,4)
36.34	2.4722	20.1	(0,4,1)
36.39	2.4691	19.2	(1,3,0)
37.22	2.4155	2.2	(1,3,1)
38.34	2.3477	20.1	(1,2,3)
38.81	2.3206	2.5	(0,4,2)
39.64	2.2735	100.0	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.81463

eV/atom

Energy/atom

-14.79613

eV/atom

Energy above Hull

0.0045

eV/atom

Uncorrected Energy

-14.7961

eV/atom

Volume/atom

11.88

Å³

c/a Ratio

3.2167

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2468

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

1.8778

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.524%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3438

smaller = more stable mixing

VEC

6.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.080

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiae

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292124

Reference Citation

The crystal structure and related material properties of LiLu2(Co3P2)3 were obtained from the Materials Project database (MP-ID: mp-3292124, 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…

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Raw CIF Data

# generated using pymatgen
data_LiLu2(Co3P2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62407019
_cell_length_b   10.11902701
_cell_length_c   11.65768286
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLu2(Co3P2)3
_chemical_formula_sum   'Li2 Lu4 Co18 P12'
_cell_volume   427.51129326
_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
  Li  Li0  1  0.25000000  0.70237164  0.99112933  1.0
  Li  Li1  1  0.25000000  0.79762836  0.49112933  1.0
  Lu  Lu2  1  0.25000000  0.57793913  0.70196308  1.0
  Lu  Lu3  1  0.25000000  0.92206087  0.20196308  1.0
  Lu  Lu4  1  0.75000000  0.42025851  0.29811441  1.0
  Lu  Lu5  1  0.75000000  0.07974149  0.79811441  1.0
  Co  Co6  1  0.75000000  0.28874225  0.00808725  1.0
  Co  Co7  1  0.75000000  0.21125775  0.50808725  1.0
  Co  Co8  1  0.25000000  0.40501773  0.48569571  1.0
  Co  Co9  1  0.25000000  0.09498227  0.98569571  1.0
  Co  Co10  1  0.75000000  0.59193744  0.51619155  1.0
  Co  Co11  1  0.75000000  0.90806256  0.01619155  1.0
  Co  Co12  1  0.25000000  0.22402116  0.17415333  1.0
  Co  Co13  1  0.25000000  0.27597884  0.67415333  1.0
  Co  Co14  1  0.75000000  0.77993921  0.82650946  1.0
  Co  Co15  1  0.75000000  0.72006079  0.32650946  1.0
  Co  Co16  1  0.25000000  0.88122230  0.69948804  1.0
  Co  Co17  1  0.25000000  0.61877770  0.19948804  1.0
  Co  Co18  1  0.75000000  0.12077372  0.29996647  1.0
  Co  Co19  1  0.75000000  0.37922628  0.79996647  1.0
  Co  Co20  1  0.25000000  0.46316562  0.93142917  1.0
  Co  Co21  1  0.25000000  0.03683438  0.43142917  1.0
  Co  Co22  1  0.75000000  0.53326799  0.06686195  1.0
  Co  Co23  1  0.75000000  0.96673201  0.56686195  1.0
  P  P24  1  0.25000000  0.42303996  0.11355343  1.0
  P  P25  1  0.25000000  0.07696004  0.61355343  1.0
  P  P26  1  0.75000000  0.57705347  0.88297692  1.0
  P  P27  1  0.75000000  0.92294653  0.38297692  1.0
  P  P28  1  0.25000000  0.26630165  0.86488695  1.0
  P  P29  1  0.25000000  0.23369835  0.36488695  1.0
  P  P30  1  0.75000000  0.73188420  0.13844200  1.0
  P  P31  1  0.75000000  0.76811580  0.63844200  1.0
  P  P32  1  0.25000000  0.59982006  0.39239870  1.0
  P  P33  1  0.25000000  0.90017994  0.89239870  1.0
  P  P34  1  0.75000000  0.39698136  0.60814925  1.0
  P  P35  1  0.75000000  0.10301864  0.10814925  1.0

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