Ho5Co16(P4Ru)3

高熵材料 HEA

MP-ID: mp-3295144 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Ho5Co16(P4Ru)3

MP-ID

mp-3295144

Elements

Sites

Density

8.9495

g/cm³

Volume

453.19

Å³

Cell a

11.9034

Cell b

11.9034

Cell c

3.6932

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
14.88	5.9517	1.1	(2,-1,-1,0)
22.82	3.8963	17.9	(3,-1,-2,0)
25.62	3.4768	17.2	(1,0,-1,1)
25.93	3.4362	1.7	(3,0,-3,0)
28.44	3.1381	4.8	(1,-2,1,1)
28.44	3.1381	9.6	(2,-1,-1,1)
30.03	2.9759	19.5	(4,-2,-2,0)
31.29	2.8591	10.3	(4,-1,-3,0)
33.43	2.6804	5.2	(3,-1,-2,1)
35.69	2.5157	18.9	(3,0,-3,1)
38.05	2.3650	3.2	(3,-5,2,0)
38.05	2.3650	6.4	(5,-2,-3,0)
38.86	2.3172	50.0	(2,-4,2,1)
38.86	2.3172	100.0	(4,-2,-2,1)
39.87	2.2608	17.6	(3,-4,1,1)
39.87	2.2608	35.2	(4,-1,-3,1)
40.08	2.2495	29.3	(5,-1,-4,0)
42.79	2.1135	4.3	(4,0,-4,1)
43.91	2.0617	11.0	(5,0,-5,0)
45.55	1.9916	1.5	(5,-2,-3,1)
45.73	1.9839	2.6	(3,-6,3,0)
45.73	1.9839	5.2	(6,-3,-3,0)
46.62	1.9482	3.2	(6,-2,-4,0)
47.32	1.9212	7.9	(5,-1,-4,1)

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Energy Properties

Formation Energy/atom

-0.88774

eV/atom

Energy/atom

-16.45588

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4559

eV/atom

Volume/atom

12.59

Å³

c/a Ratio

0.3103

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.2397

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

2.0065

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.082%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3125

smaller = more stable mixing

VEC

7.861

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

6.755

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmmi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295144

Reference Citation

The crystal structure and related material properties of Ho5Co16(P4Ru)3 were obtained from the Materials Project database (MP-ID: mp-3295144, 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_Ho5Co16(P4Ru)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.90342685
_cell_length_b   11.90342805
_cell_length_c   3.69321707
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000207
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho5Co16(P4Ru)3
_chemical_formula_sum   'Ho5 Co16 P12 Ru3'
_cell_volume   453.18916262
_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
  Ho  Ho0  1  0.66666700  0.33333300  0.00000000  1.0
  Ho  Ho1  1  0.33333300  0.66666700  0.00000000  1.0
  Ho  Ho2  1  0.81430878  0.81430878  0.50000000  1.0
  Ho  Ho3  1  0.18569122  0.00000000  0.50000000  1.0
  Ho  Ho4  1  1.00000000  0.18569122  0.50000000  1.0
  Co  Co5  1  0.87469410  0.36011834  0.50000000  1.0
  Co  Co6  1  0.63988166  0.51457576  0.50000000  1.0
  Co  Co7  1  0.48542424  0.12530590  0.50000000  1.0
  Co  Co8  1  0.36011834  0.87469410  0.50000000  1.0
  Co  Co9  1  0.51457576  0.63988166  0.50000000  1.0
  Co  Co10  1  0.12530590  0.48542424  0.50000000  1.0
  Co  Co11  1  0.80453021  0.18145573  0.00000000  1.0
  Co  Co12  1  0.81854427  0.62307248  0.00000000  1.0
  Co  Co13  1  0.37692752  0.19546979  0.00000000  1.0
  Co  Co14  1  0.18145573  0.80453021  0.00000000  1.0
  Co  Co15  1  0.62307248  0.81854427  0.00000000  1.0
  Co  Co16  1  0.19546979  0.37692752  0.00000000  1.0
  Co  Co17  1  0.28216804  0.28216804  0.50000000  1.0
  Co  Co18  1  0.71783196  1.00000000  0.50000000  1.0
  Co  Co19  1  0.00000000  0.71783196  0.50000000  1.0
  Co  Co20  1  0.00000000  0.00000000  0.00000000  1.0
  P  P21  1  0.68929465  0.16698720  0.50000000  1.0
  P  P22  1  0.83301280  0.52230745  0.50000000  1.0
  P  P23  1  0.47769255  0.31070535  0.50000000  1.0
  P  P24  1  0.16698720  0.68929465  0.50000000  1.0
  P  P25  1  0.52230745  0.83301280  0.50000000  1.0
  P  P26  1  0.31070535  0.47769255  0.50000000  1.0
  P  P27  1  0.18055049  0.18055049  0.00000000  1.0
  P  P28  1  0.81944951  1.00000000  0.00000000  1.0
  P  P29  1  0.00000000  0.81944951  0.00000000  1.0
  P  P30  1  0.63473577  0.63473577  0.00000000  1.0
  P  P31  1  0.36526423  0.00000000  0.00000000  1.0
  P  P32  1  1.00000000  0.36526423  0.00000000  1.0
  Ru  Ru33  1  0.44380084  0.44380084  0.00000000  1.0
  Ru  Ru34  1  0.55619916  0.00000000  0.00000000  1.0
  Ru  Ru35  1  1.00000000  0.55619916  0.00000000  1.0

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