Ho5Si12Ir19

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293481 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Ho5Si12Ir19

MP-ID

mp-3293481

Elements

Sites

Density

14.3411

g/cm³

Volume

557.39

Å³

Cell a

12.7471

Cell b

12.7471

Cell c

3.9610

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
8.01	11.0393	1.4	(1,0,-1,0)
13.89	6.3735	5.5	(2,-1,-1,0)
21.29	4.1725	2.3	(3,-1,-2,0)
26.49	3.3642	4.1	(2,-1,-1,1)
28.00	3.1868	21.8	(4,-2,-2,0)
31.13	2.8727	15.4	(3,-1,-2,1)
35.44	2.5326	2.0	(5,-3,-2,0)
35.44	2.5326	2.0	(5,-2,-3,0)
36.18	2.4829	100.0	(4,-2,-2,1)
37.11	2.4224	20.0	(4,-1,-3,1)
37.33	2.4090	7.9	(5,-1,-4,0)
40.87	2.2079	5.2	(5,0,-5,0)
42.55	2.1245	4.8	(6,-3,-3,0)
43.37	2.0862	3.1	(6,-2,-4,0)
43.99	2.0582	6.5	(5,-1,-4,1)
43.99	2.0582	1.3	(4,1,-5,1)
45.76	1.9827	8.4	(6,-1,-5,0)
45.76	1.9827	1.7	(5,1,-6,0)
45.82	1.9805	21.4	(0,0,0,2)
47.13	1.9285	13.2	(5,0,-5,1)
48.63	1.8722	2.3	(6,-3,-3,1)
49.54	1.8399	8.0	(6,-6,0,0)
49.54	1.8399	4.0	(6,0,-6,0)
50.27	1.8149	7.7	(7,-3,-4,0)

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Energy Properties

Formation Energy/atom

-1.05502

eV/atom

Energy/atom

-36.18056

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.1806

eV/atom

Volume/atom

15.48

Å³

c/a Ratio

0.3107

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Ir · 0.528

Element Family

5d-TM

Solute Fraction

0.472

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9777

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1284

J/mol·K

Ω Parameter

2.8712

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.463%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3249

smaller = more stable mixing

VEC

7.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.366

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8899

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkaj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293481

Reference Citation

The crystal structure and related material properties of Ho5Si12Ir19 were obtained from the Materials Project database (MP-ID: mp-3293481, 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

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Raw CIF Data

# generated using pymatgen
data_Ho5Si12Ir19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.74705746
_cell_length_b   12.74705853
_cell_length_c   3.96100218
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000486
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho5Si12Ir19
_chemical_formula_sum   'Ho5 Si12 Ir19'
_cell_volume   557.38543394
_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  0.00000000  0.81522319  0.50000000  1.0
  Ho  Ho1  1  0.18477681  0.18477681  0.50000000  1.0
  Ho  Ho2  1  0.81522319  0.00000000  0.50000000  1.0
  Ho  Ho3  1  0.33333300  0.66666700  0.00000000  1.0
  Ho  Ho4  1  0.66666700  0.33333300  0.00000000  1.0
  Si  Si5  1  0.00000000  0.18125291  0.00000000  1.0
  Si  Si6  1  0.81874709  0.81874709  0.00000000  1.0
  Si  Si7  1  0.18125291  0.00000000  0.00000000  1.0
  Si  Si8  1  0.51954845  0.68830325  0.50000000  1.0
  Si  Si9  1  0.31169675  0.83124520  0.50000000  1.0
  Si  Si10  1  0.16875480  0.48045155  0.50000000  1.0
  Si  Si11  1  0.48045155  0.16875480  0.50000000  1.0
  Si  Si12  1  0.68830325  0.51954845  0.50000000  1.0
  Si  Si13  1  0.83124520  0.31169675  0.50000000  1.0
  Si  Si14  1  1.00000000  0.63163054  0.00000000  1.0
  Si  Si15  1  0.36836946  0.36836946  0.00000000  1.0
  Si  Si16  1  0.63163054  1.00000000  0.00000000  1.0
  Ir  Ir17  1  0.00000000  0.28259710  0.50000000  1.0
  Ir  Ir18  1  0.71740290  0.71740290  0.50000000  1.0
  Ir  Ir19  1  0.28259710  0.00000000  0.50000000  1.0
  Ir  Ir20  1  0.62308752  0.80595186  0.00000000  1.0
  Ir  Ir21  1  0.19404814  0.81713566  0.00000000  1.0
  Ir  Ir22  1  0.18286434  0.37691248  0.00000000  1.0
  Ir  Ir23  1  0.37691248  0.18286434  0.00000000  1.0
  Ir  Ir24  1  0.80595186  0.62308752  0.00000000  1.0
  Ir  Ir25  1  0.81713566  0.19404814  0.00000000  1.0
  Ir  Ir26  1  0.51159306  0.87330051  0.50000000  1.0
  Ir  Ir27  1  0.12669949  0.63829155  0.50000000  1.0
  Ir  Ir28  1  0.36170845  0.48840694  0.50000000  1.0
  Ir  Ir29  1  0.48840694  0.36170845  0.50000000  1.0
  Ir  Ir30  1  0.87330051  0.51159306  0.50000000  1.0
  Ir  Ir31  1  0.63829155  0.12669949  0.50000000  1.0
  Ir  Ir32  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir33  1  0.00000000  0.44702380  0.00000000  1.0
  Ir  Ir34  1  0.55297620  0.55297620  0.00000000  1.0
  Ir  Ir35  1  0.44702380  0.00000000  0.00000000  1.0

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