Y3Ho17(Bi2Sb)4

High-Entropy Materials HEA

MP-ID: mp-3296297 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Y3Ho17(Bi2Sb)4

MP-ID

mp-3296297

Elements

Sites

Density

9.5318

g/cm³

Volume

911.02

Å³

Cell a

8.1412

Cell b

9.3545

Cell c

11.9625

α Angle

90.00

β Angle

89.98

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
7.39	11.9625	1.3	(0,0,1)
12.01	7.3689	5.0	(0,1,1)
13.15	6.7314	6.5	(1,0,1)
13.16	6.7294	12.4	(1,0,-1)
16.22	5.4638	2.1	(1,1,1)
18.97	4.6772	3.1	(0,2,0)
21.83	4.0706	4.2	(2,0,0)
23.08	3.8540	6.7	(2,0,1)
23.08	3.8532	6.5	(2,0,-1)
23.16	3.8410	3.6	(1,2,1)
23.16	3.8407	1.7	(1,2,-1)
23.84	3.7325	1.6	(2,1,0)
24.16	3.6845	4.0	(0,2,2)
24.86	3.5815	16.3	(1,0,3)
24.87	3.5806	19.0	(1,0,-3)
26.55	3.3570	1.9	(1,2,2)
26.56	3.3565	2.9	(1,2,-2)
26.65	3.3447	1.5	(1,1,3)
29.61	3.0173	16.7	(0,3,1)
29.88	2.9906	13.6	(0,0,4)
30.04	2.9743	88.6	(2,2,1)
30.05	2.9740	89.1	(2,2,-1)
31.40	2.8490	22.6	(2,0,3)
31.41	2.8481	23.7	(2,0,-3)

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Energy Properties

Formation Energy/atom

-0.89854

eV/atom

Energy/atom

-38.11002

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.1100

eV/atom

Volume/atom

28.47

Å³

c/a Ratio

1.4694

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8600

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.531

Element Family

Lanthanide

Solute Fraction

0.469

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1644

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6812

J/mol·K

Ω Parameter

2.9215

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.567%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3881

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.437

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8400

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoer

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296297

Reference Citation

The crystal structure and related material properties of Y3Ho17(Bi2Sb)4 were obtained from the Materials Project database (MP-ID: mp-3296297, 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_Y3Ho17(Bi2Sb)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14116647
_cell_length_b   9.35448649
_cell_length_c   11.96244695
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.98164772
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Ho17(Bi2Sb)4
_chemical_formula_sum   'Y3 Ho17 Bi8 Sb4'
_cell_volume   911.01722765
_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  0.85345909  0.75000000  0.28799844  1.0
  Y  Y1  1  0.64686790  0.25000000  0.78801912  1.0
  Y  Y2  1  0.14669675  0.25000000  0.71189323  1.0
  Ho  Ho3  1  0.02743826  0.75000000  0.98875108  1.0
  Ho  Ho4  1  0.52745681  0.75000000  0.51116511  1.0
  Ho  Ho5  1  0.97271625  0.25000000  0.01152215  1.0
  Ho  Ho6  1  0.47256678  0.25000000  0.48834791  1.0
  Ho  Ho7  1  0.18077798  0.75000000  0.71653032  1.0
  Ho  Ho8  1  0.68021686  0.75000000  0.78398041  1.0
  Ho  Ho9  1  0.81899495  0.25000000  0.28332876  1.0
  Ho  Ho10  1  0.31902113  0.25000000  0.21646970  1.0
  Ho  Ho11  1  0.30956375  0.43780062  0.94209577  1.0
  Ho  Ho12  1  0.80948352  0.06227546  0.55761135  1.0
  Ho  Ho13  1  0.69037862  0.93770177  0.05816944  1.0
  Ho  Ho14  1  0.19060728  0.56246524  0.44164198  1.0
  Ho  Ho15  1  0.69037862  0.56229823  0.05816944  1.0
  Ho  Ho16  1  0.19060728  0.93753476  0.44164198  1.0
  Ho  Ho17  1  0.30956375  0.06219938  0.94209577  1.0
  Ho  Ho18  1  0.80948352  0.43772454  0.55761135  1.0
  Ho  Ho19  1  0.35336696  0.75000000  0.21270594  1.0
  Bi  Bi20  1  0.43439768  0.00281731  0.67361753  1.0
  Bi  Bi21  1  0.93432494  0.49721521  0.82640002  1.0
  Bi  Bi22  1  0.56504924  0.50336054  0.32582811  1.0
  Bi  Bi23  1  0.06646420  0.99667704  0.17356720  1.0
  Bi  Bi24  1  0.56504924  0.99663946  0.32582811  1.0
  Bi  Bi25  1  0.06646420  0.50332296  0.17356720  1.0
  Bi  Bi26  1  0.43439768  0.49718269  0.67361753  1.0
  Bi  Bi27  1  0.93432494  0.00278479  0.82640002  1.0
  Sb  Sb28  1  0.40846617  0.75000000  0.96054289  1.0
  Sb  Sb29  1  0.90893626  0.75000000  0.54104443  1.0
  Sb  Sb30  1  0.59112177  0.25000000  0.04097771  1.0
  Sb  Sb31  1  0.09135462  0.25000000  0.45885801  1.0

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