Sc2BiI2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202565 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Sc2BiI2

MP-ID

mp-3202565

Elements

Sites

Density

5.4860

g/cm³

Volume

167.30

Å³

Cell a

11.2281

Cell b

11.2281

Cell c

11.2281

α Angle

21.55

β Angle

21.55

γ Angle

21.55

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
8.06	10.9634	98.6	(1,1,1)
24.36	3.6545	45.0	(3,3,3)
24.64	3.6133	30.2	(1,0,0)
26.81	3.3248	90.8	(2,1,1)
28.04	3.1817	100.0	(2,1,2)
28.04	3.1817	50.0	(2,2,1)
32.67	2.7409	2.0	(4,4,4)
32.89	2.7233	78.2	(3,3,2)
36.85	2.4389	10.9	(3,4,3)
36.85	2.4389	5.4	(4,3,3)
43.10	2.0988	69.7	(1,0,-1)
43.58	2.0766	65.6	(5,4,4)
43.92	2.0614	11.1	(2,1,0)
46.00	1.9731	7.7	(5,4,5)
46.00	1.9731	3.8	(5,5,4)
49.91	1.8272	11.9	(6,6,6)
50.12	1.8200	26.8	(4,2,3)
50.12	1.8200	13.4	(4,3,2)
50.27	1.8149	1.6	(1,-1,1)
50.27	1.8149	3.3	(1,1,-1)
51.04	1.7894	1.2	(5,6,5)
51.49	1.7748	10.6	(2,0,2)
51.49	1.7748	5.3	(2,2,0)
52.21	1.7520	26.4	(3,1,1)

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Energy Properties

Formation Energy/atom

-1.12015

eV/atom

Energy/atom

-27.20347

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.2035

eV/atom

Volume/atom

33.46

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

Sc · 0.400

Element Family

3d-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

1.0922

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.856%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5814

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.944

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

Sc-rich Multi-Component

Matrix Element

Sc · 0.400

Related Tasks

Related computation task IDs (1)

aaahafnp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202565

Reference Citation

The crystal structure and related material properties of Sc2BiI2 were obtained from the Materials Project database (MP-ID: mp-3202565, 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_Sc2BiI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.22808320
_cell_length_b   11.22808322
_cell_length_c   11.22808394
_cell_angle_alpha   21.54679261
_cell_angle_beta   21.54679088
_cell_angle_gamma   21.54679438
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2BiI2
_chemical_formula_sum   'Sc2 Bi1 I2'
_cell_volume   167.29521146
_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
  Sc  Sc0  1  0.61618881  0.61618881  0.61618881  1.0
  Sc  Sc1  1  0.38381119  0.38381219  0.38381119  1.0
  Bi  Bi2  1  0.00000000  0.00000000  0.00000000  1.0
  I  I3  1  0.22771981  0.22771981  0.22771981  1.0
  I  I4  1  0.77228019  0.77228019  0.77228019  1.0

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