Y2(HoBi)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296854 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Y2(HoBi)3

MP-ID

mp-3296854

Elements

Sites

Density

9.2306

g/cm³

Volume

935.12

Å³

Cell a

8.2262

Cell b

9.4255

Cell c

12.0606

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

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
13.03	6.7959	2.5	(1,0,1)
14.69	6.0303	15.4	(0,0,2)
18.24	4.8635	2.4	(1,0,2)
18.83	4.7127	1.8	(0,2,0)
21.61	4.1131	6.4	(2,0,0)
22.84	3.8929	19.2	(2,0,1)
22.96	3.8727	11.1	(1,2,1)
23.60	3.7698	1.5	(2,1,0)
23.96	3.7133	16.9	(0,2,2)
24.07	3.6979	1.1	(0,1,3)
24.65	3.6119	32.1	(1,0,3)
26.43	3.3728	1.2	(1,1,3)
29.38	3.0404	7.6	(0,3,1)
29.63	3.0152	6.2	(0,0,4)
29.77	3.0014	66.4	(2,2,1)
31.11	2.8750	26.2	(2,0,3)
31.20	2.8668	79.7	(1,2,3)
31.37	2.8518	48.6	(1,3,1)
31.60	2.8310	71.3	(1,0,4)
32.48	2.7562	100.0	(2,2,2)
32.56	2.7499	12.6	(2,1,3)
33.04	2.7113	1.4	(1,1,4)
33.52	2.6738	38.5	(3,0,1)
33.97	2.6391	2.6	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.82014

eV/atom

Energy/atom

-40.16740

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.1674

eV/atom

Volume/atom

29.22

Å³

c/a Ratio

1.4661

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7040

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003960

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.375

Element Family

Lanthanide

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9974

J/mol·K

Ω Parameter

1.1477

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.955%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3844

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.225

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9851

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.450

Family

Ho-rich Multi-Component

Matrix Element

Ho · 0.375

Related Tasks

Related computation task IDs (1)

aaahfpac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296854

Reference Citation

The crystal structure and related material properties of Y2(HoBi)3 were obtained from the Materials Project database (MP-ID: mp-3296854, 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_Y2(HoBi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22616758
_cell_length_b   9.42546234
_cell_length_c   12.06060581
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2(HoBi)3
_chemical_formula_sum   'Y8 Ho12 Bi12'
_cell_volume   935.12429018
_cell_formula_units_Z   4
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  0.18446811  0.75000000  0.71831634  1.0
  Y  Y1  1  0.68446811  0.75000000  0.78168366  1.0
  Y  Y2  1  0.81553189  0.25000000  0.28168366  1.0
  Y  Y3  1  0.31553189  0.25000000  0.21831634  1.0
  Y  Y4  1  0.35368947  0.75000000  0.21433552  1.0
  Y  Y5  1  0.85368947  0.75000000  0.28566448  1.0
  Y  Y6  1  0.64631053  0.25000000  0.78566448  1.0
  Y  Y7  1  0.14631053  0.25000000  0.71433552  1.0
  Ho  Ho8  1  0.02446363  0.75000000  0.98921549  1.0
  Ho  Ho9  1  0.52446363  0.75000000  0.51078451  1.0
  Ho  Ho10  1  0.97553637  0.25000000  0.01078451  1.0
  Ho  Ho11  1  0.47553637  0.25000000  0.48921549  1.0
  Ho  Ho12  1  0.30634166  0.43632963  0.94104683  1.0
  Ho  Ho13  1  0.80634166  0.06367037  0.55895317  1.0
  Ho  Ho14  1  0.69365834  0.93632963  0.05895317  1.0
  Ho  Ho15  1  0.19365834  0.56367037  0.44104683  1.0
  Ho  Ho16  1  0.69365834  0.56367037  0.05895317  1.0
  Ho  Ho17  1  0.19365834  0.93632963  0.44104683  1.0
  Ho  Ho18  1  0.30634166  0.06367037  0.94104683  1.0
  Ho  Ho19  1  0.80634166  0.43632963  0.55895317  1.0
  Bi  Bi20  1  0.43397056  0.00408214  0.67253253  1.0
  Bi  Bi21  1  0.93397056  0.49591786  0.82746747  1.0
  Bi  Bi22  1  0.56602944  0.50408214  0.32746747  1.0
  Bi  Bi23  1  0.06602944  0.99591786  0.17253253  1.0
  Bi  Bi24  1  0.56602944  0.99591786  0.32746747  1.0
  Bi  Bi25  1  0.06602944  0.50408214  0.17253253  1.0
  Bi  Bi26  1  0.43397056  0.49591786  0.67253253  1.0
  Bi  Bi27  1  0.93397056  0.00408214  0.82746747  1.0
  Bi  Bi28  1  0.40835483  0.75000000  0.95870773  1.0
  Bi  Bi29  1  0.90835483  0.75000000  0.54129227  1.0
  Bi  Bi30  1  0.59164517  0.25000000  0.04129227  1.0
  Bi  Bi31  1  0.09164517  0.25000000  0.45870773  1.0

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