Y2BiI2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202656 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Y2BiI2

MP-ID

mp-3202656

Elements

Sites

Density

5.7014

g/cm³

Volume

186.58

Å³

Cell a

11.4297

Cell b

11.4297

Cell c

11.4297

α Angle

22.18

β Angle

22.18

γ Angle

22.18

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
7.93	11.1443	60.1	(1,1,1)
23.52	3.7833	3.5	(0,1,0)
23.52	3.7833	1.7	(1,0,0)
23.96	3.7148	11.1	(3,3,3)
25.71	3.4651	13.0	(1,2,1)
25.71	3.4651	6.5	(2,1,1)
26.95	3.3088	100.0	(2,2,1)
30.01	2.9773	1.7	(3,2,2)
31.79	2.8146	41.1	(3,3,2)
35.74	2.5123	16.5	(4,3,3)
41.06	2.1984	29.1	(1,-1,0)
41.06	2.1984	14.6	(1,0,-1)
41.89	2.1568	2.5	(1,2,0)
41.89	2.1568	5.1	(2,1,0)
42.41	2.1312	23.9	(4,5,4)
42.41	2.1312	12.0	(5,4,4)
44.80	2.0231	4.3	(5,5,4)
48.09	1.8919	5.4	(3,4,2)
48.09	1.8919	5.4	(4,3,2)
49.05	1.8574	8.1	(6,6,6)
49.08	1.8563	1.2	(2,0,2)
49.08	1.8563	2.4	(2,2,0)
49.80	1.8311	6.1	(1,3,1)
49.80	1.8311	12.3	(3,1,1)

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Energy Properties

Formation Energy/atom

-1.34624

eV/atom

Energy/atom

-30.99561

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.9956

eV/atom

Volume/atom

37.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.9884

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.180%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6448

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.725

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.415

Family

Y-rich Multi-Component

Matrix Element

Y · 0.400

Related Tasks

Related computation task IDs (1)

aaahafrc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202656

Reference Citation

The crystal structure and related material properties of Y2BiI2 were obtained from the Materials Project database (MP-ID: mp-3202656, 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_Y2BiI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.42974318
_cell_length_b   11.42974348
_cell_length_c   11.42974356
_cell_angle_alpha   22.17876145
_cell_angle_beta   22.17875701
_cell_angle_gamma   22.17875870
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2BiI2
_chemical_formula_sum   'Y2 Bi1 I2'
_cell_volume   186.57581401
_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  0.61489259  0.61489259  0.61489259  1.0
  Y  Y1  1  0.38510741  0.38510841  0.38510741  1.0
  Bi  Bi2  1  0.00000000  0.00000000  0.00000000  1.0
  I  I3  1  0.22444259  0.22444259  0.22444259  1.0
  I  I4  1  0.77555741  0.77555741  0.77555741  1.0

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