Ti7(WO5)6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-851115 · Space group: P3 (#143)

Materials Project API

Basic Information

Formula

Ti7(WO5)6

MP-ID

mp-851115

Elements

Sites

Density

5.7176

g/cm³

Volume

557.06

Å³

Cell a

5.2360

Cell b

5.2360

Cell c

23.4627

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
3.77	23.4627	47.3	(0,0,0,1)
7.54	11.7313	5.1	(0,0,0,2)
11.31	7.8209	14.5	(0,0,0,3)
18.91	4.6925	2.6	(0,0,0,5)
19.58	4.5345	2.9	(1,0,-1,0)
19.94	4.4521	1.5	(1,-1,0,1)
19.94	4.4521	3.0	(1,0,-1,1)
21.00	4.2295	76.8	(1,0,-1,2)
22.67	3.9228	100.0	(1,0,-1,3)
24.82	3.5875	57.4	(1,0,-1,4)
27.35	3.2608	16.1	(1,0,-1,5)
30.18	2.9614	36.0	(1,0,-1,6)
33.24	2.6954	37.0	(1,0,-1,7)
34.25	2.6180	59.5	(2,-1,-1,0)
34.47	2.6019	1.7	(2,-1,-1,1)
35.12	2.5551	1.1	(2,-1,-1,2)
36.18	2.4826	4.4	(2,-1,-1,3)
36.18	2.4826	2.2	(1,1,-2,3)
36.49	2.4626	21.8	(1,0,-1,8)
38.36	2.3463	5.9	(0,0,0,10)
39.41	2.2863	9.0	(2,-1,-1,5)
39.89	2.2601	1.9	(1,0,-1,9)
40.52	2.2261	2.9	(2,-2,0,2)
40.52	2.2261	5.7	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-2.73826

eV/atom

Energy/atom

-9.28375

eV/atom

Energy above Hull

0.0744

eV/atom

Uncorrected Energy

-8.1852

eV/atom

Volume/atom

12.95

Å³

c/a Ratio

4.4811

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.698

Element Family

Metalloid-Nonmetal

Solute Fraction

0.302

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8215

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8298

J/mol·K

Ω Parameter

0.0650

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.988%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7340

smaller = more stable mixing

VEC

4.279

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-91.405

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7477

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.602

Family

O-rich Multi-Component

Matrix Element

O · 0.698

Related Tasks

Related computation task IDs (2)

aaabznkb aaaedejv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-851115

Reference Citation

The crystal structure and related material properties of Ti7(WO5)6 were obtained from the Materials Project database (MP-ID: mp-851115, 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_Ti7(WO5)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23598473
_cell_length_b   5.23598473
_cell_length_c   23.46266500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000922
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti7(WO5)6
_chemical_formula_sum   'Ti7 W6 O30'
_cell_volume   557.06346180
_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
  Ti  Ti0  1  0.00000000  0.00000000  0.28286200  1.0
  Ti  Ti1  1  0.00000000  0.00000000  0.01299500  1.0
  Ti  Ti2  1  0.00000000  0.00000000  0.89134400  1.0
  Ti  Ti3  1  0.66666700  0.33333300  0.98240800  1.0
  Ti  Ti4  1  0.66666700  0.33333300  0.71942100  1.0
  Ti  Ti5  1  0.00000000  0.00000000  0.69298500  1.0
  Ti  Ti6  1  0.66666700  0.33333300  0.30843900  1.0
  W  W7  1  0.00000000  0.00000000  0.40729500  1.0
  W  W8  1  0.66666700  0.33333300  0.11078400  1.0
  W  W9  1  0.66666700  0.33333300  0.59391000  1.0
  W  W10  1  0.33333300  0.66666700  0.20315600  1.0
  W  W11  1  0.33333300  0.66666700  0.50046800  1.0
  W  W12  1  0.33333300  0.66666700  0.80412500  1.0
  O  O13  1  0.60593900  0.60821200  0.15038400  1.0
  O  O14  1  0.42271400  0.00039700  0.55048300  1.0
  O  O15  1  0.76318700  0.68006100  0.34798200  1.0
  O  O16  1  0.64526100  0.65826600  0.74791700  1.0
  O  O17  1  0.31125400  0.07353700  0.94795900  1.0
  O  O18  1  0.66346500  0.93281500  0.84480700  1.0
  O  O19  1  0.66516800  0.90912500  0.45085000  1.0
  O  O20  1  0.34798000  0.24943000  0.65389100  1.0
  O  O21  1  0.66328300  0.99193200  0.25364600  1.0
  O  O22  1  0.90624900  0.64573200  0.04870300  1.0
  O  O23  1  0.73948300  0.09375100  0.04870300  1.0
  O  O24  1  0.26935000  0.33653500  0.84480700  1.0
  O  O25  1  0.75057000  0.09855000  0.65389100  1.0
  O  O26  1  0.32864900  0.33671700  0.25364600  1.0
  O  O27  1  0.09087500  0.75604300  0.45085000  1.0
  O  O28  1  0.57768400  0.57728600  0.55048300  1.0
  O  O29  1  0.34173400  0.98699500  0.74791700  1.0
  O  O30  1  0.91687500  0.23681300  0.34798200  1.0
  O  O31  1  0.39178800  0.99772700  0.15038400  1.0
  O  O32  1  0.92646300  0.23771700  0.94795900  1.0
  O  O33  1  0.76228300  0.68874600  0.94795900  1.0
  O  O34  1  0.01300500  0.35473900  0.74791700  1.0
  O  O35  1  0.31993900  0.08312500  0.34798200  1.0
  O  O36  1  0.99960300  0.42231600  0.55048300  1.0
  O  O37  1  0.00227300  0.39406100  0.15038400  1.0
  O  O38  1  0.35426800  0.26051700  0.04870300  1.0
  O  O39  1  0.00806800  0.67135100  0.25364600  1.0
  O  O40  1  0.90145000  0.65202000  0.65389100  1.0
  O  O41  1  0.24395700  0.33483200  0.45085000  1.0
  O  O42  1  0.06718500  0.73065000  0.84480700  1.0

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