LuHf(Co5P3)2

High-Entropy Materials HEA

MP-ID: mp-3292114 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

LuHf(Co5P3)2

MP-ID

mp-3292114

Elements

Sites

Density

8.9516

g/cm³

Volume

418.73

Å³

Cell a

3.5970

Cell b

10.0837

Cell c

11.5443

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
11.65	7.5945	1.7	(0,1,1)
15.35	5.7721	7.0	(0,0,2)
17.59	5.0419	5.9	(0,2,0)
17.71	5.0095	3.1	(0,1,2)
19.21	4.6204	6.2	(0,2,1)
23.43	3.7972	1.8	(0,2,2)
24.76	3.5952	6.0	(0,1,3)
26.31	3.3879	3.0	(1,1,0)
27.44	3.2508	22.0	(1,1,1)
29.19	3.0589	4.1	(0,2,3)
29.25	3.0528	7.8	(1,0,2)
30.60	2.9218	3.0	(1,1,2)
30.78	2.9046	13.0	(0,3,2)
30.99	2.8861	2.9	(0,0,4)
32.26	2.7747	2.7	(0,1,4)
35.30	2.5428	4.8	(1,1,3)
36.48	2.4629	15.4	(0,4,1)
36.59	2.4559	12.9	(1,3,0)
37.44	2.4021	1.2	(1,3,1)
38.64	2.3303	20.4	(1,2,3)
38.99	2.3102	4.2	(0,4,2)
39.89	2.2598	100.0	(1,3,2)
40.05	2.2511	55.5	(1,0,4)
40.06	2.2506	13.5	(0,1,5)

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Energy Properties

Formation Energy/atom

-0.74365

eV/atom

Energy/atom

-15.72065

eV/atom

Energy above Hull

0.0005

eV/atom

Uncorrected Energy

-15.7207

eV/atom

Volume/atom

11.63

Å³

c/a Ratio

3.2094

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2547

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.556

Element Family

3d-TM

Solute Fraction

0.444

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

17.8164

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.374%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2646

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.631

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhzu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292114

Reference Citation

The crystal structure and related material properties of LuHf(Co5P3)2 were obtained from the Materials Project database (MP-ID: mp-3292114, 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_LuHf(Co5P3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59703204
_cell_length_b   10.08369279
_cell_length_c   11.54428124
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuHf(Co5P3)2
_chemical_formula_sum   'Lu2 Hf2 Co20 P12'
_cell_volume   418.72685093
_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
  Lu  Lu0  1  0.75000000  0.41923437  0.29722538  1.0
  Lu  Lu1  1  0.75000000  0.08076563  0.79722538  1.0
  Hf  Hf2  1  0.25000000  0.57950439  0.70133327  1.0
  Hf  Hf3  1  0.25000000  0.92049561  0.20133327  1.0
  Co  Co4  1  0.25000000  0.71631851  0.99354274  1.0
  Co  Co5  1  0.25000000  0.78368149  0.49354274  1.0
  Co  Co6  1  0.75000000  0.28543963  0.00645274  1.0
  Co  Co7  1  0.75000000  0.21456037  0.50645274  1.0
  Co  Co8  1  0.25000000  0.40965402  0.48878816  1.0
  Co  Co9  1  0.25000000  0.09034598  0.98878816  1.0
  Co  Co10  1  0.75000000  0.59303189  0.51676249  1.0
  Co  Co11  1  0.75000000  0.90696811  0.01676249  1.0
  Co  Co12  1  0.25000000  0.22166767  0.17662182  1.0
  Co  Co13  1  0.25000000  0.27833233  0.67662182  1.0
  Co  Co14  1  0.75000000  0.77627763  0.82405939  1.0
  Co  Co15  1  0.75000000  0.72372237  0.32405939  1.0
  Co  Co16  1  0.25000000  0.88084335  0.69894526  1.0
  Co  Co17  1  0.25000000  0.61915665  0.19894526  1.0
  Co  Co18  1  0.75000000  0.11381518  0.29955331  1.0
  Co  Co19  1  0.75000000  0.38618482  0.79955331  1.0
  Co  Co20  1  0.25000000  0.46786623  0.92987021  1.0
  Co  Co21  1  0.25000000  0.03213377  0.42987021  1.0
  Co  Co22  1  0.75000000  0.53622636  0.06703384  1.0
  Co  Co23  1  0.75000000  0.96377364  0.56703384  1.0
  P  P24  1  0.25000000  0.42066862  0.11337038  1.0
  P  P25  1  0.25000000  0.07933138  0.61337038  1.0
  P  P26  1  0.75000000  0.58047143  0.88378901  1.0
  P  P27  1  0.75000000  0.91952857  0.38378901  1.0
  P  P28  1  0.25000000  0.26796645  0.86813708  1.0
  P  P29  1  0.25000000  0.23203355  0.36813708  1.0
  P  P30  1  0.75000000  0.73400056  0.13403287  1.0
  P  P31  1  0.75000000  0.76599944  0.63403287  1.0
  P  P32  1  0.25000000  0.60060660  0.39104060  1.0
  P  P33  1  0.25000000  0.89939340  0.89104060  1.0
  P  P34  1  0.75000000  0.39971672  0.60944247  1.0
  P  P35  1  0.75000000  0.10028328  0.10944247  1.0

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