Yb(IO3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294382 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Yb(IO3)2

MP-ID

mp-3294382

Elements

Sites

Density

6.4473

g/cm³

Volume

538.65

Å³

Cell a

11.0975

Cell b

7.0423

Cell c

8.5281

α Angle

53.92

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
15.13	5.8550	12.7	(1,0,1)
15.35	5.7720	4.1	(1,1,1)
17.51	5.0644	3.8	(1,1,0)
22.34	3.9796	1.7	(1,1,2)
22.38	3.9731	6.3	(2,1,0)
25.85	3.4462	62.0	(0,0,2)
26.36	3.3806	3.1	(2,1,2)
26.38	3.3790	69.3	(0,2,2)
26.75	3.3321	3.6	(1,1,-1)
27.09	3.2912	10.8	(1,0,2)
27.14	3.2862	1.9	(1,2,1)
27.36	3.2594	14.0	(3,0,1)
28.78	3.1016	100.0	(3,1,0)
30.54	2.9275	1.2	(2,0,2)
30.57	2.9240	1.8	(2,2,1)
31.44	2.8458	26.8	(0,2,0)
32.03	2.7940	48.1	(3,1,2)
32.27	2.7744	2.0	(4,0,0)
32.48	2.7566	6.2	(1,2,0)
33.33	2.6883	8.2	(1,1,3)
34.96	2.5665	5.0	(4,1,1)
35.45	2.5322	1.3	(2,2,0)
35.64	2.5193	5.0	(3,2,1)
36.53	2.4599	1.6	(2,2,3)

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Energy Properties

Formation Energy/atom

-1.15937

eV/atom

Energy/atom

-14.65736

eV/atom

Energy above Hull

0.1613

eV/atom

Uncorrected Energy

-14.6574

eV/atom

Volume/atom

14.96

Å³

c/a Ratio

0.7685

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.865%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7455

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.444

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (1)

aaahflja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294382

Reference Citation

The crystal structure and related material properties of Yb(IO3)2 were obtained from the Materials Project database (MP-ID: mp-3294382, 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_Yb(IO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.09745183
_cell_length_b   7.04230762
_cell_length_c   8.52812033
_cell_angle_alpha   53.91996442
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb(IO3)2
_chemical_formula_sum   'Yb4 I8 O24'
_cell_volume   538.65142474
_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
  Yb  Yb0  1  0.90487118  0.23555161  0.99202132  1.0
  Yb  Yb1  1  0.09512882  0.76444839  0.00797868  1.0
  Yb  Yb2  1  0.59512882  0.23555161  0.49202132  1.0
  Yb  Yb3  1  0.40487118  0.76444839  0.50797868  1.0
  I  I4  1  0.78470483  0.68809091  0.05414426  1.0
  I  I5  1  0.21529517  0.31190909  0.94585574  1.0
  I  I6  1  0.71529517  0.68809091  0.55414426  1.0
  I  I7  1  0.28470483  0.31190909  0.44585574  1.0
  I  I8  1  0.42430241  0.76767513  0.96484106  1.0
  I  I9  1  0.92430241  0.23232487  0.53515894  1.0
  I  I10  1  0.57569759  0.23232487  0.03515894  1.0
  I  I11  1  0.07569759  0.76767513  0.46484106  1.0
  O  O12  1  0.03712999  0.00878315  0.68007474  1.0
  O  O13  1  0.78852837  0.05595243  0.62254050  1.0
  O  O14  1  0.75456177  0.54050559  0.80820044  1.0
  O  O15  1  0.53712999  0.99121685  0.81992526  1.0
  O  O16  1  0.90760002  0.37271695  0.65878586  1.0
  O  O17  1  0.60483887  0.47709666  0.59211345  1.0
  O  O18  1  0.10037395  0.11384585  0.97223996  1.0
  O  O19  1  0.25456177  0.45949441  0.69179956  1.0
  O  O20  1  0.60037395  0.88615415  0.52776004  1.0
  O  O21  1  0.24543823  0.45949441  0.19179956  1.0
  O  O22  1  0.59239998  0.37271695  0.15878586  1.0
  O  O23  1  0.71147163  0.05595243  0.12254050  1.0
  O  O24  1  0.46287001  0.00878315  0.18007474  1.0
  O  O25  1  0.89516113  0.47709666  0.09211345  1.0
  O  O26  1  0.39962605  0.11384585  0.47223996  1.0
  O  O27  1  0.96287001  0.99121685  0.31992526  1.0
  O  O28  1  0.74543823  0.54050559  0.30820044  1.0
  O  O29  1  0.21147163  0.94404757  0.37745950  1.0
  O  O30  1  0.39516113  0.52290334  0.40788655  1.0
  O  O31  1  0.09239998  0.62728305  0.34121414  1.0
  O  O32  1  0.40760002  0.62728305  0.84121414  1.0
  O  O33  1  0.28852837  0.94404757  0.87745950  1.0
  O  O34  1  0.10483887  0.52290334  0.90788655  1.0
  O  O35  1  0.89962605  0.88615415  0.02776004  1.0

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