Ho4Ga18(IrPd)3

高熵材料 HEA

MP-ID: mp-3295300 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Ho4Ga18(IrPd)3

MP-ID

mp-3295300

Elements

Sites

Density

10.0757

g/cm³

Volume

463.21

Å³

Cell a

7.5271

Cell b

7.5271

Cell c

9.4183

α Angle

89.99

β Angle

89.99

γ Angle

119.76

Space Group

Point Group

Crystal System

Monoclinic

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
9.39	9.4183	4.1	(0,0,0,1)
13.55	6.5341	4.2	(1,0,-1,0)
13.60	6.5108	15.7	(1,-1,0,0)
16.51	5.3691	7.2	(1,0,-1,1)
16.51	5.3681	2.5	(1,0,-1,-1)
16.55	5.3557	2.3	(1,-1,0,1)
18.84	4.7092	11.8	(0,0,0,2)
23.28	3.8207	5.2	(1,0,-1,2)
23.29	3.8200	5.4	(1,0,-1,-2)
23.31	3.8157	1.1	(1,-1,0,2)
23.56	3.7770	8.2	(1,1,-2,0)
23.64	3.7635	16.9	(2,-1,-1,0)
25.41	3.5059	2.1	(1,1,-2,1)
25.41	3.5053	7.3	(1,1,-2,-1)
25.49	3.4950	7.6	(2,-1,-1,1)
25.49	3.4950	7.6	(1,-2,1,-1)
25.49	3.4947	2.4	(2,-1,-1,-1)
25.49	3.4947	2.4	(1,-2,1,1)
27.40	3.2554	14.3	(2,-2,0,0)
28.93	3.0868	4.4	(2,0,-2,1)
28.93	3.0868	4.4	(0,2,-2,1)
28.93	3.0864	14.2	(2,0,-2,-1)
30.33	2.9467	23.3	(1,1,-2,2)
30.34	2.9460	24.7	(1,1,-2,-2)

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Energy Properties

Formation Energy/atom

-0.71009

eV/atom

Energy/atom

-20.83348

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8335

eV/atom

Volume/atom

16.54

Å³

c/a Ratio

1.2513

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0406

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6520

J/mol·K

Ω Parameter

0.7627

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.842%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2840

smaller = more stable mixing

VEC

5.536

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.569

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7507

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmsi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295300

Reference Citation

The crystal structure and related material properties of Ho4Ga18(IrPd)3 were obtained from the Materials Project database (MP-ID: mp-3295300, 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_Ho4Ga18(IrPd)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52704870
_cell_length_b   7.52704810
_cell_length_c   9.41829819
_cell_angle_alpha   89.99309097
_cell_angle_beta   89.99308719
_cell_angle_gamma   119.76377113
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho4Ga18(IrPd)3
_chemical_formula_sum   'Ho4 Ga18 Ir3 Pd3'
_cell_volume   463.21365440
_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  0.99555631  0.66884486  0.25017794  1.0
  Ho  Ho1  1  0.00265123  0.33018042  0.74962641  1.0
  Ho  Ho2  1  0.66981958  0.99734877  0.25037359  1.0
  Ho  Ho3  1  0.33115514  0.00444369  0.74982206  1.0
  Ga  Ga4  1  0.13009609  0.12882544  0.25040682  1.0
  Ga  Ga5  1  0.87117456  0.86990391  0.74959318  1.0
  Ga  Ga6  1  0.00223017  0.33573648  0.08112248  1.0
  Ga  Ga7  1  0.00170917  0.66551231  0.91932753  1.0
  Ga  Ga8  1  0.00023766  0.66365475  0.57887282  1.0
  Ga  Ga9  1  0.33634525  0.99976234  0.42112718  1.0
  Ga  Ga10  1  0.99933929  0.33665186  0.42051335  1.0
  Ga  Ga11  1  0.66334814  0.00066071  0.57948665  1.0
  Ga  Ga12  1  0.66426352  0.99776983  0.91887752  1.0
  Ga  Ga13  1  0.33448769  0.99829083  0.08067247  1.0
  Ga  Ga14  1  0.33531404  0.33556397  0.57002561  1.0
  Ga  Ga15  1  0.66443603  0.66468596  0.42997439  1.0
  Ga  Ga16  1  0.66419869  0.66581670  0.07411833  1.0
  Ga  Ga17  1  0.33418330  0.33580131  0.92588167  1.0
  Ga  Ga18  1  0.33591506  0.54457938  0.25044651  1.0
  Ga  Ga19  1  0.66517179  0.45703299  0.74826507  1.0
  Ga  Ga20  1  0.54296701  0.33482821  0.25173493  1.0
  Ga  Ga21  1  0.45542062  0.66408494  0.74955349  1.0
  Ir  Ir22  1  0.32948399  0.67051601  1.00000000  1.0
  Ir  Ir23  1  0.32861457  0.67138543  0.50000000  1.0
  Ir  Ir24  1  0.67105005  0.32894995  0.50000000  1.0
  Pd  Pd25  1  0.67102412  0.32897588  0.00000000  1.0
  Pd  Pd26  1  0.00031356  0.99968644  1.00000000  1.0
  Pd  Pd27  1  0.99949436  0.00050564  0.50000000  1.0

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