Y5Ge12Ir19

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293270 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Y5Ge12Ir19

MP-ID

mp-3293270

Elements

Sites

Density

13.9109

g/cm³

Volume

593.07

Å³

Cell a

13.0527

Cell b

13.0527

Cell c

4.0195

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
7.82	11.3039	5.2	(1,0,-1,0)
13.57	6.5263	18.6	(2,-1,-1,0)
15.68	5.6520	1.2	(2,0,-2,0)
20.79	4.2725	14.0	(3,-1,-2,0)
23.49	3.7872	2.9	(1,0,-1,1)
27.33	3.2632	2.4	(2,-4,2,0)
27.33	3.2632	4.7	(4,-2,-2,0)
30.54	2.9276	10.6	(3,-1,-2,1)
34.59	2.5933	2.2	(5,-2,-3,0)
35.43	2.5334	100.0	(4,-2,-2,1)
36.34	2.4721	24.8	(4,-1,-3,1)
36.42	2.4667	6.4	(5,-1,-4,0)
39.88	2.2608	5.6	(5,0,-5,0)
41.51	2.1754	5.0	(6,-3,-3,0)
42.31	2.1362	2.7	(6,-4,-2,0)
42.31	2.1362	1.4	(6,-2,-4,0)
43.02	2.1024	5.6	(4,-5,1,1)
43.02	2.1024	11.2	(5,-1,-4,1)
44.63	2.0303	4.7	(5,-6,1,0)
44.63	2.0303	9.5	(6,-1,-5,0)
45.11	2.0098	28.1	(0,0,0,2)
46.06	1.9705	31.8	(5,0,-5,1)
47.33	1.9208	1.8	(2,-1,-1,2)
47.52	1.9132	2.1	(6,-3,-3,1)

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Energy Properties

Formation Energy/atom

-0.69788

eV/atom

Energy/atom

-35.77730

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.7773

eV/atom

Volume/atom

16.47

Å³

c/a Ratio

0.3080

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.000

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

0.7260

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.578%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3250

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.505

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8899

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjsg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293270

Reference Citation

The crystal structure and related material properties of Y5Ge12Ir19 were obtained from the Materials Project database (MP-ID: mp-3293270, 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_Y5Ge12Ir19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.05266028
_cell_length_b   13.05266130
_cell_length_c   4.01954042
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000235
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5Ge12Ir19
_chemical_formula_sum   'Y5 Ge12 Ir19'
_cell_volume   593.06886526
_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
  Y  Y0  1  0.33333300  0.66666700  0.00000000  1.0
  Y  Y1  1  0.66666700  0.33333300  0.00000000  1.0
  Y  Y2  1  0.81527195  1.00000000  0.50000000  1.0
  Y  Y3  1  0.00000000  0.81527195  0.50000000  1.0
  Y  Y4  1  0.18472805  0.18472805  0.50000000  1.0
  Ge  Ge5  1  0.18060885  0.00000000  0.00000000  1.0
  Ge  Ge6  1  1.00000000  0.18060885  0.00000000  1.0
  Ge  Ge7  1  0.81939115  0.81939115  0.00000000  1.0
  Ge  Ge8  1  0.16902382  0.48361406  0.50000000  1.0
  Ge  Ge9  1  0.51638594  0.68540876  0.50000000  1.0
  Ge  Ge10  1  0.31459124  0.83097618  0.50000000  1.0
  Ge  Ge11  1  0.68540876  0.51638594  0.50000000  1.0
  Ge  Ge12  1  0.83097618  0.31459124  0.50000000  1.0
  Ge  Ge13  1  0.48361406  0.16902382  0.50000000  1.0
  Ge  Ge14  1  0.63471386  1.00000000  0.00000000  1.0
  Ge  Ge15  1  0.00000000  0.63471386  0.00000000  1.0
  Ge  Ge16  1  0.36528614  0.36528614  0.00000000  1.0
  Ir  Ir17  1  0.44696832  0.00000000  0.00000000  1.0
  Ir  Ir18  1  1.00000000  0.44696832  0.00000000  1.0
  Ir  Ir19  1  0.55303168  0.55303168  0.00000000  1.0
  Ir  Ir20  1  0.35950397  0.48510711  0.50000000  1.0
  Ir  Ir21  1  0.51489289  0.87439785  0.50000000  1.0
  Ir  Ir22  1  0.12560215  0.64049603  0.50000000  1.0
  Ir  Ir23  1  0.87439785  0.51489289  0.50000000  1.0
  Ir  Ir24  1  0.64049603  0.12560215  0.50000000  1.0
  Ir  Ir25  1  0.48510711  0.35950397  0.50000000  1.0
  Ir  Ir26  1  0.18171105  0.37699286  0.00000000  1.0
  Ir  Ir27  1  0.62300714  0.80471819  0.00000000  1.0
  Ir  Ir28  1  0.19528181  0.81828895  0.00000000  1.0
  Ir  Ir29  1  0.80471819  0.62300714  0.00000000  1.0
  Ir  Ir30  1  0.81828895  0.19528181  0.00000000  1.0
  Ir  Ir31  1  0.37699286  0.18171105  0.00000000  1.0
  Ir  Ir32  1  0.28531897  0.00000000  0.50000000  1.0
  Ir  Ir33  1  1.00000000  0.28531897  0.50000000  1.0
  Ir  Ir34  1  0.71468103  0.71468103  0.50000000  1.0
  Ir  Ir35  1  0.00000000  0.00000000  0.00000000  1.0

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