Y6Co11P12Ir7

高熵材料 HEA

MP-ID: mp-3294321 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Y6Co11P12Ir7

MP-ID

mp-3294321

Elements

Sites

Density

9.5545

g/cm³

Volume

503.82

Å³

Cell a

3.7892

Cell b

10.7353

Cell c

12.3857

α Angle

89.76

β Angle

90.00

γ Angle

90.00

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
7.14	12.3856	17.2	(0,0,1)
8.24	10.7352	5.6	(0,1,0)
10.88	8.1288	8.9	(0,1,1)
14.30	6.1928	1.1	(0,0,2)
16.50	5.3739	5.0	(0,1,2)
16.52	5.3676	3.7	(0,2,0)
16.56	5.3547	10.9	(0,1,-2)
17.98	4.9325	13.3	(0,2,1)
18.04	4.9176	8.6	(0,2,-1)
21.52	4.1286	1.2	(0,0,3)
21.87	4.0644	15.4	(0,2,2)
21.96	4.0478	7.7	(0,2,-2)
23.05	3.8588	7.2	(0,1,3)
23.11	3.8481	6.1	(0,1,-3)
24.57	3.6234	4.3	(1,0,1)
24.92	3.5731	24.6	(1,1,0)
25.89	3.4416	1.7	(0,3,1)
25.94	3.4344	1.1	(1,1,1)
25.96	3.4319	1.2	(1,1,-1)
27.60	3.2321	3.4	(1,0,2)
28.76	3.1039	27.3	(0,3,2)
28.83	3.0968	7.3	(1,1,2)
28.83	3.0964	1.6	(0,0,4)
28.87	3.0931	2.2	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.95507

eV/atom

Energy/atom

-21.56614

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5661

eV/atom

Volume/atom

13.99

Å³

c/a Ratio

3.2687

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5337

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3455

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.1867

J/mol·K

Ω Parameter

0.6156

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.069%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3485

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.864

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9706

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflgr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294321

Reference Citation

The crystal structure and related material properties of Y6Co11P12Ir7 were obtained from the Materials Project database (MP-ID: mp-3294321, 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_Y6Co11P12Ir7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78916343
_cell_length_b   10.73528288
_cell_length_c   12.38574380
_cell_angle_alpha   89.76282381
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y6Co11P12Ir7
_chemical_formula_sum   'Y6 Co11 P12 Ir7'
_cell_volume   503.81976532
_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  0.00000000  0.50125547  0.52194473  1.0
  Y  Y1  1  0.50000000  0.99411239  0.48272836  1.0
  Y  Y2  1  0.50000000  0.81501543  0.19949078  1.0
  Y  Y3  1  0.50000000  0.18385743  0.19652099  1.0
  Y  Y4  1  0.00000000  0.68694270  0.79856258  1.0
  Y  Y5  1  0.00000000  0.31703103  0.80287304  1.0
  Co  Co6  1  0.00000000  0.50182027  0.99117913  1.0
  Co  Co7  1  0.50000000  0.00019794  0.00814416  1.0
  Co  Co8  1  0.00000000  0.79710170  0.57063198  1.0
  Co  Co9  1  0.50000000  0.88283821  0.71536174  1.0
  Co  Co10  1  0.50000000  0.11972492  0.71908572  1.0
  Co  Co11  1  0.00000000  0.61766259  0.28370386  1.0
  Co  Co12  1  0.00000000  0.38002548  0.28238332  1.0
  Co  Co13  1  0.50000000  0.33403755  0.99462165  1.0
  Co  Co14  1  0.50000000  0.66896854  0.99411767  1.0
  Co  Co15  1  0.00000000  0.16727895  0.00395501  1.0
  Co  Co16  1  0.00000000  0.83246985  0.00531747  1.0
  P  P17  1  0.50000000  0.30782274  0.62480797  1.0
  P  P18  1  0.50000000  0.70026662  0.62161616  1.0
  P  P19  1  0.00000000  0.19058133  0.37629132  1.0
  P  P20  1  0.00000000  0.80956192  0.38321868  1.0
  P  P21  1  0.50000000  0.50228119  0.89269004  1.0
  P  P22  1  0.00000000  0.99975884  0.10667266  1.0
  P  P23  1  0.50000000  0.84410500  0.89790355  1.0
  P  P24  1  0.50000000  0.15859636  0.89925639  1.0
  P  P25  1  0.00000000  0.65788300  0.10143563  1.0
  P  P26  1  0.00000000  0.34262970  0.09991431  1.0
  P  P27  1  0.50000000  0.49975301  0.34084056  1.0
  P  P28  1  0.00000000  0.99053086  0.65654342  1.0
  Ir  Ir29  1  0.50000000  0.29831177  0.42736733  1.0
  Ir  Ir30  1  0.50000000  0.69989049  0.42812948  1.0
  Ir  Ir31  1  0.00000000  0.19801097  0.57459920  1.0
  Ir  Ir32  1  0.50000000  0.50040825  0.15383186  1.0
  Ir  Ir33  1  0.00000000  0.99842341  0.84497784  1.0
  Ir  Ir34  1  0.50000000  0.50169375  0.70489556  1.0
  Ir  Ir35  1  0.00000000  0.99914932  0.29438684  1.0

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