Yb2TiO5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-881150 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Yb2TiO5

MP-ID

mp-881150

Elements

Sites

Density

7.8765

g/cm³

Volume

199.84

Å³

Cell a

5.1888

Cell b

6.2776

Cell c

7.3768

α Angle

68.23

β Angle

90.00

γ Angle

65.59

Space Group

C2/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
19.10	4.6467	96.9	(1,1,0)
24.95	3.5692	10.8	(0,1,2)
26.46	3.3687	68.3	(0,0,2)
29.80	2.9977	100.0	(1,0,-2)
30.94	2.8905	61.4	(1,2,0)
30.94	2.8905	61.4	(1,-1,0)
33.33	2.6886	51.6	(1,2,2)
33.81	2.6514	41.8	(0,2,2)
34.35	2.6104	33.0	(0,2,0)
34.57	2.5944	49.8	(2,1,0)
35.64	2.5190	32.3	(1,1,-2)
37.13	2.4211	1.7	(2,1,1)
37.19	2.4174	5.3	(0,1,-2)
38.64	2.3304	3.3	(2,2,1)
41.36	2.1829	3.5	(1,0,-3)
43.11	2.0986	2.8	(2,2,2)
44.06	2.0555	38.2	(2,1,2)
44.26	2.0465	4.2	(1,3,2)
46.90	1.9373	12.0	(1,3,0)
47.90	1.8991	25.3	(1,2,-2)
48.09	1.8920	4.0	(0,3,2)
49.13	1.8544	24.9	(2,3,2)
49.13	1.8544	24.9	(2,-1,-2)
49.54	1.8402	11.2	(2,3,0)

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Energy Properties

Formation Energy/atom

-3.75099

eV/atom

Energy/atom

-18.23339

eV/atom

Energy above Hull

0.0247

eV/atom

Uncorrected Energy

-18.2334

eV/atom

Volume/atom

12.49

Å³

c/a Ratio

1.4217

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.0660

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0694

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.530

Family

O-rich Multi-Component

Matrix Element

O · 0.625

Related Tasks

Related computation task IDs (2)

aaabyzaw aaahbaen

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-881150

Reference Citation

The crystal structure and related material properties of Yb2TiO5 were obtained from the Materials Project database (MP-ID: mp-881150, 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_Yb2TiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18879019
_cell_length_b   6.27757244
_cell_length_c   7.37676721
_cell_angle_alpha   68.23209924
_cell_angle_beta   90.00000019
_cell_angle_gamma   65.58894944
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2TiO5
_chemical_formula_sum   'Yb4 Ti2 O10'
_cell_volume   199.83608228
_cell_formula_units_Z   2
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  0.62877000  0.72113906  0.75598884  1.0
  Yb  Yb1  1  0.65008994  0.72113906  0.25598884  1.0
  Yb  Yb2  1  0.34991006  0.27886094  0.74401116  1.0
  Yb  Yb3  1  0.37123000  0.27886094  0.24401116  1.0
  Ti  Ti4  1  0.00000000  0.00000000  0.50000000  1.0
  Ti  Ti5  1  0.00000000  0.00000000  0.00000000  1.0
  O  O6  1  0.75405747  0.85193016  0.95877841  1.0
  O  O7  1  0.39401337  0.85193016  0.45877841  1.0
  O  O8  1  0.01977196  0.65834817  0.64172294  1.0
  O  O9  1  0.67812013  0.34165183  0.85827706  1.0
  O  O10  1  0.32187987  0.65834817  0.14172294  1.0
  O  O11  1  0.98022804  0.34165183  0.35827706  1.0
  O  O12  1  0.60598663  0.14806984  0.54122159  1.0
  O  O13  1  0.17000893  1.00000000  0.75000000  1.0
  O  O14  1  0.24594253  0.14806984  0.04122159  1.0
  O  O15  1  0.82999107  0.00000000  0.25000000  1.0

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