Y9Ho(IrPb3)2

高熵材料 HEA

MP-ID: mp-3296140 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Y9Ho(IrPb3)2

MP-ID

mp-3296140

Elements

Sites

Density

8.6379

g/cm³

Volume

498.42

Å³

Cell a

9.1602

Cell b

9.1580

Cell c

6.8600

α Angle

90.00

β Angle

90.00

γ Angle

119.99

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
11.15	7.9336	7.0	(1,0,-1,0)
11.16	7.9317	8.5	(1,-1,0,0)
17.09	5.1886	1.3	(1,-1,0,1)
19.38	4.5801	1.1	(2,-1,-1,0)
22.41	3.9668	20.1	(2,0,-2,0)
22.42	3.9658	27.9	(2,-2,0,0)
23.35	3.8091	20.6	(2,-1,-1,1)
23.36	3.8085	15.0	(1,-2,1,1)
25.98	3.4300	27.2	(0,0,0,2)
28.35	3.1484	1.1	(1,0,-1,2)
28.35	3.1483	4.6	(1,-1,0,2)
29.80	2.9982	1.1	(3,-2,-1,0)
32.59	2.7475	51.8	(3,-1,-2,1)
32.59	2.7473	45.9	(3,-2,-1,1)
32.60	2.7469	51.3	(2,-3,1,1)
32.62	2.7455	100.0	(2,-1,-1,2)
32.62	2.7452	55.3	(1,-2,1,2)
33.90	2.6445	25.0	(3,0,-3,0)
33.91	2.6439	21.6	(0,3,-3,0)
33.91	2.6439	21.6	(3,-3,0,0)
34.57	2.5946	3.8	(2,0,-2,2)
34.57	2.5943	3.4	(2,-2,0,2)
39.34	2.2901	3.8	(4,-2,-2,0)
39.35	2.2895	3.1	(2,-4,2,0)

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Energy Properties

Formation Energy/atom

-0.78978

eV/atom

Energy/atom

-37.35274

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.3527

eV/atom

Volume/atom

27.69

Å³

c/a Ratio

0.7489

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Y · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

0.5210

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.708%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5362

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.758

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnyq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296140

Reference Citation

The crystal structure and related material properties of Y9Ho(IrPb3)2 were obtained from the Materials Project database (MP-ID: mp-3296140, 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_Y9Ho(IrPb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.16019896
_cell_length_b   9.15796338
_cell_length_c   6.86002552
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99192458
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y9Ho(IrPb3)2
_chemical_formula_sum   'Y9 Ho1 Ir2 Pb6'
_cell_volume   498.42005286
_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  1.00000000  0.76426185  0.75000000  1.0
  Y  Y1  1  0.33319001  0.66642897  0.49988297  1.0
  Y  Y2  1  0.76344884  0.76320277  0.25000000  1.0
  Y  Y3  1  0.76336865  0.00021221  0.75000000  1.0
  Y  Y4  1  0.23655116  0.99975493  0.25000000  1.0
  Y  Y5  1  0.66680999  0.33323796  0.49988297  1.0
  Y  Y6  1  0.23663135  0.23684356  0.75000000  1.0
  Y  Y7  1  0.33319001  0.66642897  0.00011703  1.0
  Y  Y8  1  0.66680999  0.33323796  0.00011703  1.0
  Ho  Ho9  1  0.00000000  0.23504384  0.25000000  1.0
  Ir  Ir10  1  1.00000000  0.00142029  0.00134139  1.0
  Ir  Ir11  1  1.00000000  0.00142029  0.49865861  1.0
  Pb  Pb12  1  0.40519381  0.40550175  0.25000000  1.0
  Pb  Pb13  1  0.59415125  0.59393047  0.75000000  1.0
  Pb  Pb14  1  0.59480619  0.00030794  0.25000000  1.0
  Pb  Pb15  1  0.40584875  0.99978021  0.75000000  1.0
  Pb  Pb16  1  0.00000000  0.59281312  0.25000000  1.0
  Pb  Pb17  1  0.00000000  0.40617493  0.75000000  1.0

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