Y8Ho2B2I15

高熵材料 HEA

MP-ID: mp-3295258 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Y8Ho2B2I15

MP-ID

mp-3295258

Elements

Sites

Density

5.3028

g/cm³

Volume

928.88

Å³

Cell a

9.5626

Cell b

10.3458

Cell c

11.2486

α Angle

91.64

β Angle

114.42

γ Angle

110.55

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
8.82	10.0272	20.2	(0,0,1)
9.33	9.4838	6.9	(0,1,0)
10.59	8.3543	8.1	(1,0,-1)
11.08	7.9849	5.5	(1,0,0)
11.29	7.8396	3.0	(1,-1,0)
11.46	7.7205	5.1	(0,1,-1)
15.78	5.6174	2.7	(1,1,-1)
16.16	5.4856	2.9	(1,-1,1)
17.04	5.2035	1.1	(1,0,1)
17.54	5.0576	1.4	(1,-2,0)
18.19	4.8781	7.1	(1,-1,-2)
19.02	4.6657	2.5	(1,1,-2)
19.10	4.6468	7.3	(1,-2,-1)
19.87	4.4687	5.5	(2,0,-1)
20.41	4.3523	3.7	(2,-1,0)
21.67	4.1005	4.9	(0,1,2)
22.27	3.9925	4.0	(2,0,0)
22.68	3.9198	1.2	(2,-2,0)
23.55	3.7774	2.8	(1,-1,2)
23.76	3.7453	1.5	(1,0,-3)
24.11	3.6906	6.1	(1,-2,-2)
24.86	3.5812	5.5	(2,1,-1)
25.34	3.5154	18.7	(2,1,-2)
25.36	3.5125	18.9	(2,-1,1)

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Energy Properties

Formation Energy/atom

-1.37016

eV/atom

Energy/atom

-24.01254

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.0125

eV/atom

Volume/atom

34.40

Å³

c/a Ratio

1.1763

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9988

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.074

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9171

J/mol·K

Ω Parameter

3.0405

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.712%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6780

smaller = more stable mixing

VEC

4.704

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.081

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7737

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmqs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295258

Reference Citation

The crystal structure and related material properties of Y8Ho2B2I15 were obtained from the Materials Project database (MP-ID: mp-3295258, 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_Y8Ho2B2I15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.56262639
_cell_length_b   10.34584185
_cell_length_c   11.24864269
_cell_angle_alpha   91.64090468
_cell_angle_beta   114.42055165
_cell_angle_gamma   110.55436343
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y8Ho2B2I15
_chemical_formula_sum   'Y8 Ho2 B2 I15'
_cell_volume   928.87601257
_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  0.78598480  0.39445458  0.26834164  1.0
  Y  Y1  1  0.21401520  0.60554542  0.73165836  1.0
  Y  Y2  1  0.66466577  0.75228510  0.82534322  1.0
  Y  Y3  1  0.33533423  0.24771490  0.17465678  1.0
  Y  Y4  1  0.52368059  0.71537782  0.08816220  1.0
  Y  Y5  1  0.47631941  0.28462218  0.91183780  1.0
  Y  Y6  1  0.58007544  0.04153622  0.30961104  1.0
  Y  Y7  1  0.41992456  0.95846378  0.69038896  1.0
  Ho  Ho8  1  0.70528871  0.06904421  0.04530770  1.0
  Ho  Ho9  1  0.29471129  0.93095579  0.95469230  1.0
  B  B10  1  0.46844520  0.82204158  0.87912062  1.0
  B  B11  1  0.53155480  0.17795842  0.12087938  1.0
  I  I12  1  0.00000000  0.00000000  0.00000000  1.0
  I  I13  1  0.63788125  0.88171200  0.58051485  1.0
  I  I14  1  0.36211875  0.11828800  0.41948515  1.0
  I  I15  1  0.88517106  0.29914446  0.53222272  1.0
  I  I16  1  0.11482894  0.70085554  0.46777728  1.0
  I  I17  1  0.27935954  0.75894729  0.17559507  1.0
  I  I18  1  0.72064046  0.24105271  0.82440493  1.0
  I  I19  1  0.05608075  0.33865486  0.22614125  1.0
  I  I20  1  0.15604428  0.05388941  0.70090128  1.0
  I  I21  1  0.84395572  0.94611059  0.29909872  1.0
  I  I22  1  0.22933277  0.40999230  0.94196832  1.0
  I  I23  1  0.77066723  0.59000770  0.05803168  1.0
  I  I24  1  0.41028568  0.45863910  0.66044977  1.0
  I  I25  1  0.58971432  0.54136090  0.33955023  1.0
  I  I26  1  0.94391925  0.66134514  0.77385875  1.0

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