Ca5Si9As3Ir19

高熵材料 HEA

MP-ID: mp-3296218 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Ca5Si9As3Ir19

MP-ID

mp-3296218

Elements

Sites

Density

12.6257

g/cm³

Volume

569.49

Å³

Cell a

12.8640

Cell b

12.8640

Cell c

3.9738

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
7.94	11.1406	4.3	(1,0,-1,0)
13.77	6.4320	30.0	(2,-1,-1,0)
15.91	5.5703	3.3	(2,0,-2,0)
21.10	4.2107	12.8	(3,-2,-1,0)
21.10	4.2107	12.8	(3,-1,-2,0)
23.77	3.7428	5.2	(1,0,-1,1)
26.36	3.3806	2.7	(2,-1,-1,1)
27.74	3.2160	15.5	(4,-2,-2,0)
28.90	3.0898	1.9	(4,-1,-3,0)
30.94	2.8900	11.9	(3,-2,-1,1)
30.94	2.8900	11.9	(3,-1,-2,1)
33.01	2.7132	1.0	(3,0,-3,1)
35.11	2.5558	2.7	(5,-2,-3,0)
35.92	2.4999	100.0	(4,-2,-2,1)
36.85	2.4392	24.4	(4,-1,-3,1)
36.98	2.4311	4.0	(5,-1,-4,0)
40.49	2.2281	6.4	(5,0,-5,0)
42.15	2.1440	5.3	(6,-3,-3,0)
42.96	2.1054	4.5	(6,-2,-4,0)
43.65	2.0738	2.2	(4,-5,1,1)
43.65	2.0738	11.0	(5,-1,-4,1)
45.32	2.0009	13.7	(6,-1,-5,0)
45.66	1.9869	25.0	(0,0,0,2)
46.74	1.9435	13.0	(5,-5,0,1)

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Energy Properties

Formation Energy/atom

-0.84743

eV/atom

Energy/atom

-32.87814

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.8781

eV/atom

Volume/atom

15.82

Å³

c/a Ratio

0.3089

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0096

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.250

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1651

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6868

J/mol·K

Ω Parameter

0.9613

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.335%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4041

smaller = more stable mixing

VEC

6.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.293

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8405

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfobq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296218

Reference Citation

The crystal structure and related material properties of Ca5Si9As3Ir19 were obtained from the Materials Project database (MP-ID: mp-3296218, 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_Ca5Si9As3Ir19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.86402989
_cell_length_b   12.86403068
_cell_length_c   3.97375633
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000552
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Si9As3Ir19
_chemical_formula_sum   'Ca5 Si9 As3 Ir19'
_cell_volume   569.48979744
_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
  Ca  Ca0  1  1.00000000  0.18542067  0.50000000  1.0
  Ca  Ca1  1  0.81457933  0.81457933  0.50000000  1.0
  Ca  Ca2  1  0.18542067  1.00000000  0.50000000  1.0
  Ca  Ca3  1  0.66666700  0.33333300  0.00000000  1.0
  Ca  Ca4  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si5  1  0.48268130  0.31355542  0.50000000  1.0
  Si  Si6  1  0.36972030  0.00000000  0.00000000  1.0
  Si  Si7  1  0.68644458  0.16912588  0.50000000  1.0
  Si  Si8  1  0.83087412  0.51731870  0.50000000  1.0
  Si  Si9  1  0.51731870  0.83087412  0.50000000  1.0
  Si  Si10  1  0.16912588  0.68644458  0.50000000  1.0
  Si  Si11  1  0.31355542  0.48268130  0.50000000  1.0
  Si  Si12  1  0.00000000  0.36972030  0.00000000  1.0
  Si  Si13  1  0.63027970  0.63027970  0.00000000  1.0
  As  As14  1  0.81861083  1.00000000  0.00000000  1.0
  As  As15  1  0.18138917  0.18138917  0.00000000  1.0
  As  As16  1  1.00000000  0.81861083  0.00000000  1.0
  Ir  Ir17  1  0.80309378  0.18504901  0.00000000  1.0
  Ir  Ir18  1  0.38195423  0.19690622  0.00000000  1.0
  Ir  Ir19  1  0.63903235  0.51309561  0.50000000  1.0
  Ir  Ir20  1  0.87406426  0.36096765  0.50000000  1.0
  Ir  Ir21  1  0.36096765  0.87406426  0.50000000  1.0
  Ir  Ir22  1  0.51309561  0.63903235  0.50000000  1.0
  Ir  Ir23  1  0.12593574  0.48690439  0.50000000  1.0
  Ir  Ir24  1  0.81495099  0.61804577  0.00000000  1.0
  Ir  Ir25  1  0.61804577  0.81495099  0.00000000  1.0
  Ir  Ir26  1  0.18504901  0.80309378  0.00000000  1.0
  Ir  Ir27  1  0.19690622  0.38195423  0.00000000  1.0
  Ir  Ir28  1  1.00000000  0.71064573  0.50000000  1.0
  Ir  Ir29  1  0.28935427  0.28935427  0.50000000  1.0
  Ir  Ir30  1  0.71064573  1.00000000  0.50000000  1.0
  Ir  Ir31  1  1.00000000  0.55174850  0.00000000  1.0
  Ir  Ir32  1  0.44825150  0.44825150  0.00000000  1.0
  Ir  Ir33  1  0.55174850  1.00000000  0.00000000  1.0
  Ir  Ir34  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir35  1  0.48690439  0.12593574  0.50000000  1.0

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