Ho20(Pd3Ru)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293146 · Space group: P4 (#75)

Materials Project API

Basic Information

Formula

Ho20(Pd3Ru)3

MP-ID

mp-3293146

Elements

Sites

Density

9.9595

g/cm³

Volume

760.22

Å³

Cell a

6.3224

Cell b

10.9655

Cell c

10.9655

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Tetragonal

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
11.41	7.7538	2.3	(0,1,1)
16.17	5.4828	4.9	(0,2,0)
22.94	3.8769	1.1	(0,2,2)
22.95	3.8749	2.3	(1,2,1)
25.69	3.4676	17.2	(0,3,1)
28.23	3.1612	1.2	(2,0,0)
29.38	3.0403	84.9	(1,3,1)
29.41	3.0375	35.9	(2,1,0)
30.54	2.9273	4.2	(2,1,1)
32.67	2.7407	77.0	(1,3,2)
32.70	2.7386	26.0	(2,2,0)
33.73	2.6570	62.0	(2,2,1)
34.71	2.5846	8.7	(0,3,3)
36.65	2.4520	84.6	(0,4,2)
36.66	2.4515	100.0	(1,4,1)
36.68	2.4500	7.4	(2,2,2)
37.62	2.3910	37.4	(2,3,0)
38.54	2.3361	33.8	(2,3,1)
39.42	2.2861	36.7	(1,4,2)
41.19	2.1917	16.3	(2,3,2)
42.01	2.1505	2.6	(0,5,1)
43.69	2.0720	5.6	(1,5,0)
43.71	2.0711	19.8	(2,4,0)
44.50	2.0360	1.7	(1,5,1)

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Energy Properties

Formation Energy/atom

-0.69996

eV/atom

Energy/atom

-30.09198

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.0920

eV/atom

Volume/atom

23.76

Å³

c/a Ratio

1.7344

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3617

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.625

Element Family

Lanthanide

Solute Fraction

0.375

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8724

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2535

J/mol·K

Ω Parameter

5.0680

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.701%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4696

smaller = more stable mixing

VEC

10.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.637

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7941

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjnm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293146

Reference Citation

The crystal structure and related material properties of Ho20(Pd3Ru)3 were obtained from the Materials Project database (MP-ID: mp-3293146, 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_Ho20(Pd3Ru)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32236906
_cell_length_b   10.96550061
_cell_length_c   10.96550061
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho20(Pd3Ru)3
_chemical_formula_sum   'Ho20 Pd9 Ru3'
_cell_volume   760.21558693
_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  0.37561461  0.83912088  0.54457052  1.0
  Ho  Ho1  1  0.86213945  0.66110938  0.54268794  1.0
  Ho  Ho2  1  0.86213945  0.83889062  0.95731206  1.0
  Ho  Ho3  1  0.37561461  0.66087912  0.95542948  1.0
  Ho  Ho4  1  0.86213945  0.54268794  0.83889062  1.0
  Ho  Ho5  1  0.37561461  0.95542948  0.83912088  1.0
  Ho  Ho6  1  0.37561461  0.54457052  0.66087912  1.0
  Ho  Ho7  1  0.86213945  0.95731206  0.66110938  1.0
  Ho  Ho8  1  0.62908526  0.16591918  0.45178670  1.0
  Ho  Ho9  1  0.13032597  0.33626806  0.45151438  1.0
  Ho  Ho10  1  0.13032597  0.16373194  0.04848662  1.0
  Ho  Ho11  1  0.62908526  0.33408082  0.04821430  1.0
  Ho  Ho12  1  0.13032597  0.45151438  0.16373194  1.0
  Ho  Ho13  1  0.62908526  0.04821430  0.16591918  1.0
  Ho  Ho14  1  0.62908526  0.45178670  0.33408082  1.0
  Ho  Ho15  1  0.13032597  0.04848662  0.33626806  1.0
  Ho  Ho16  1  0.50258168  0.75000000  0.25000000  1.0
  Ho  Ho17  1  0.00290354  0.75000000  0.25000000  1.0
  Ho  Ho18  1  0.00290354  0.25000000  0.75000000  1.0
  Ho  Ho19  1  0.50258168  0.25000000  0.75000000  1.0
  Pd  Pd20  1  0.25078040  0.90160592  0.09361843  1.0
  Pd  Pd21  1  0.75018816  0.59571200  0.09611789  1.0
  Pd  Pd22  1  0.75018816  0.90428800  0.40388211  1.0
  Pd  Pd23  1  0.25078040  0.59839408  0.40638157  1.0
  Pd  Pd24  1  0.75018816  0.09611789  0.90428800  1.0
  Pd  Pd25  1  0.25078040  0.40638157  0.90160592  1.0
  Pd  Pd26  1  0.25078040  0.09361843  0.59839408  1.0
  Pd  Pd27  1  0.75018816  0.40388211  0.59571200  1.0
  Pd  Pd28  1  0.11562840  0.75000000  0.75000000  1.0
  Ru  Ru29  1  0.61930405  0.75000000  0.75000000  1.0
  Ru  Ru30  1  0.88114686  0.25000000  0.25000000  1.0
  Ru  Ru31  1  0.38041779  0.25000000  0.25000000  1.0

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