CsTi8O16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867522 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

CsTi8O16

MP-ID

mp-867522

Elements

Sites

Density

3.9863

g/cm³

Volume

643.02

Å³

Cell a

10.8039

Cell b

10.8039

Cell c

14.6775

α Angle

47.19

β Angle

47.19

γ Angle

32.05

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
12.05	7.3438	7.8	(1,1,0)
12.06	7.3388	7.8	(1,1,2)
16.04	5.5271	22.8	(1,0,0)
16.04	5.5266	51.3	(1,0,1)
17.08	5.1920	19.8	(2,2,2)
17.08	5.1902	19.8	(0,0,2)
20.11	4.4161	33.0	(2,1,1)
20.11	4.4156	29.9	(1,0,-1)
20.11	4.4153	12.5	(2,1,2)
20.11	4.4147	15.4	(1,0,2)
23.51	3.7845	10.8	(2,1,0)
23.52	3.7830	24.1	(2,1,3)
24.24	3.6719	28.4	(2,2,0)
24.26	3.6694	28.1	(2,2,4)
26.50	3.3640	7.4	(3,2,2)
26.50	3.3634	19.0	(3,2,3)
26.50	3.3633	9.1	(1,0,-2)
26.51	3.3627	17.7	(1,0,3)
27.15	3.2843	100.0	(3,3,2)
27.16	3.2833	50.5	(1,1,-2)
27.16	3.2829	50.5	(3,3,4)
27.17	3.2820	99.9	(1,1,4)
29.20	3.0586	11.6	(3,2,1)
29.20	3.0582	14.6	(2,1,-1)

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Energy Properties

Formation Energy/atom

-3.40631

eV/atom

Energy/atom

-9.13588

eV/atom

Energy above Hull

0.0068

eV/atom

Uncorrected Energy

-8.6962

eV/atom

Volume/atom

12.86

Å³

c/a Ratio

1.3586

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

2.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.640

Element Family

Metalloid-Nonmetal

Solute Fraction

0.360

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4766

J/mol·K

Ω Parameter

0.0264

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.593%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9624

smaller = more stable mixing

VEC

3.880

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-163.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

O-rich Multi-Component

Matrix Element

O · 0.640

Related Tasks

Related computation task IDs (1)

aaacyyzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867522

Reference Citation

The crystal structure and related material properties of CsTi8O16 were obtained from the Materials Project database (MP-ID: mp-867522, 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_CsTi8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.80385003
_cell_length_b   10.80385003
_cell_length_c   14.67753021
_cell_angle_alpha   47.19466197
_cell_angle_beta   47.19466197
_cell_angle_gamma   32.05364363
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsTi8O16
_chemical_formula_sum   'Cs2 Ti16 O32'
_cell_volume   643.02440406
_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
  Cs  Cs0  1  0.65663200  0.34336800  0.75000000  1.0
  Cs  Cs1  1  0.34336800  0.65663200  0.25000000  1.0
  Ti  Ti2  1  0.88353900  0.63430500  0.90101000  1.0
  Ti  Ti3  1  0.37984500  0.12906200  0.90291100  1.0
  Ti  Ti4  1  0.62015500  0.87093800  0.09708900  1.0
  Ti  Ti5  1  0.11646100  0.36569500  0.09899000  1.0
  Ti  Ti6  1  0.46717400  0.71760600  0.91105100  1.0
  Ti  Ti7  1  0.71760600  0.46717400  0.41105100  1.0
  Ti  Ti8  1  0.96412700  0.21617000  0.91986200  1.0
  Ti  Ti9  1  0.21617000  0.96412700  0.41986200  1.0
  Ti  Ti10  1  0.03587300  0.78383000  0.08013800  1.0
  Ti  Ti11  1  0.78383000  0.03587300  0.58013800  1.0
  Ti  Ti12  1  0.53282600  0.28239400  0.08894900  1.0
  Ti  Ti13  1  0.28239400  0.53282600  0.58894900  1.0
  Ti  Ti14  1  0.63430500  0.88353900  0.40101000  1.0
  Ti  Ti15  1  0.12906200  0.37984500  0.40291100  1.0
  Ti  Ti16  1  0.87093800  0.62015500  0.59708900  1.0
  Ti  Ti17  1  0.36569500  0.11646100  0.59899000  1.0
  O  O18  1  0.69135900  0.94075000  0.90826800  1.0
  O  O19  1  0.19190800  0.44014000  0.90758700  1.0
  O  O20  1  0.43888900  0.19095700  0.08287400  1.0
  O  O21  1  0.93842200  0.68881900  0.08468200  1.0
  O  O22  1  0.06157800  0.31118100  0.91531800  1.0
  O  O23  1  0.56111100  0.80904300  0.91712600  1.0
  O  O24  1  0.80809200  0.55986000  0.09241300  1.0
  O  O25  1  0.30864100  0.05925000  0.09173200  1.0
  O  O26  1  0.27281100  0.02427900  0.78793300  1.0
  O  O27  1  0.02427900  0.27281100  0.28793300  1.0
  O  O28  1  0.77477800  0.51998800  0.78767100  1.0
  O  O29  1  0.51998800  0.77477800  0.28767100  1.0
  O  O30  1  0.89999700  0.15237400  0.53914400  1.0
  O  O31  1  0.15237400  0.89999700  0.03914400  1.0
  O  O32  1  0.40206300  0.64944500  0.54116900  1.0
  O  O33  1  0.64944500  0.40206300  0.04116900  1.0
  O  O34  1  0.35055500  0.59793700  0.95883100  1.0
  O  O35  1  0.59793700  0.35055500  0.45883100  1.0
  O  O36  1  0.10000300  0.84762600  0.46085600  1.0
  O  O37  1  0.84762600  0.10000300  0.96085600  1.0
  O  O38  1  0.48001200  0.22522200  0.71232900  1.0
  O  O39  1  0.22522200  0.48001200  0.21232900  1.0
  O  O40  1  0.72718900  0.97572100  0.21206700  1.0
  O  O41  1  0.97572100  0.72718900  0.71206700  1.0
  O  O42  1  0.94075000  0.69135900  0.40826800  1.0
  O  O43  1  0.44014000  0.19190800  0.40758700  1.0
  O  O44  1  0.19095700  0.43888900  0.58287400  1.0
  O  O45  1  0.68881900  0.93842200  0.58468200  1.0
  O  O46  1  0.31118100  0.06157800  0.41531800  1.0
  O  O47  1  0.80904300  0.56111100  0.41712600  1.0
  O  O48  1  0.55986000  0.80809200  0.59241300  1.0
  O  O49  1  0.05925000  0.30864100  0.59173200  1.0

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