Y11Ta5O28

高熵材料 HEA 传统材料 TRA

MP-ID: mp-879362 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Y11Ta5O28

MP-ID

mp-879362

Elements

Sites

Density

6.6088

g/cm³

Volume

585.62

Å³

Cell a

6.4533

Cell b

7.3713

Cell c

13.0298

α Angle

106.42

β Angle

99.51

γ Angle

90.08

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
7.18	12.3108	3.0	(0,0,1)
12.53	7.0617	7.3	(0,1,-1)
12.54	7.0615	1.1	(0,1,0)
14.39	6.1554	8.6	(0,0,2)
14.54	6.0930	24.2	(1,0,-1)
16.76	5.2882	6.4	(1,0,1)
18.30	4.8484	4.3	(1,-1,0)
18.32	4.8419	2.0	(1,1,-1)
21.76	4.0837	1.3	(1,0,2)
23.69	3.7556	2.3	(1,0,-3)
24.15	3.6856	1.7	(0,2,-1)
25.22	3.5309	1.9	(0,2,-2)
27.84	3.2048	5.5	(1,0,3)
28.08	3.1783	1.8	(2,0,0)
28.22	3.1622	3.1	(0,2,-3)
28.22	3.1621	5.9	(0,2,1)
29.01	3.0777	73.9	(0,0,4)
29.32	3.0465	74.8	(2,0,-2)
29.53	3.0254	100.0	(1,-2,2)
29.56	3.0221	42.9	(1,2,0)
30.23	2.9563	1.0	(2,0,1)
33.12	2.7047	1.3	(2,1,-3)
33.45	2.6788	1.2	(1,-1,4)
33.90	2.6441	28.4	(2,0,2)

Get direct link

Energy Properties

Formation Energy/atom

0.73907

eV/atom

Energy/atom

-5.38542

eV/atom

Energy above Hull

4.5079

eV/atom

Uncorrected Energy

-5.0895

eV/atom

Volume/atom

13.31

Å³

c/a Ratio

2.0191

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8164

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8813

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3274

J/mol·K

Ω Parameter

20.6414

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.588%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0288

smaller = more stable mixing

VEC

3.864

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.305

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8022

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacerpa aaacesma

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-879362

Reference Citation

The crystal structure and related material properties of Y11Ta5O28 were obtained from the Materials Project database (MP-ID: mp-879362, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Y11Ta5O28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45334100
_cell_length_b   7.37129488
_cell_length_c   13.02978983
_cell_angle_alpha   106.42101329
_cell_angle_beta   99.50637733
_cell_angle_gamma   90.07829568
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y11Ta5O28
_chemical_formula_sum   'Y11 Ta5 O28'
_cell_volume   585.61642179
_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
  Y  Y0  1  0.21656800  0.86764200  0.25432200  1.0
  Y  Y1  1  0.00000000  0.50000000  0.50000000  1.0
  Y  Y2  1  0.27758000  0.37752500  0.24834600  1.0
  Y  Y3  1  0.00000000  0.50000000  0.00000000  1.0
  Y  Y4  1  0.50699300  0.74766100  0.49829600  1.0
  Y  Y5  1  0.49300700  0.25233900  0.50170400  1.0
  Y  Y6  1  0.00000000  0.00000000  0.00000000  1.0
  Y  Y7  1  0.72242000  0.62247500  0.75165400  1.0
  Y  Y8  1  0.47743200  0.27845500  0.98062300  1.0
  Y  Y9  1  0.78343200  0.13235800  0.74567800  1.0
  Y  Y10  1  0.52256800  0.72154500  0.01937700  1.0
  Ta  Ta11  1  0.00000000  0.00000000  0.50000000  1.0
  Ta  Ta12  1  0.25833300  0.35183500  0.75477400  1.0
  Ta  Ta13  1  0.74071100  0.11586900  0.24514500  1.0
  Ta  Ta14  1  0.74166700  0.64816500  0.24522600  1.0
  Ta  Ta15  1  0.25928900  0.88413100  0.75485500  1.0
  O  O16  1  0.11995900  0.21108700  0.69200800  1.0
  O  O17  1  0.35488900  0.57379000  0.78377300  1.0
  O  O18  1  0.13970500  0.66278100  0.59242200  1.0
  O  O19  1  0.14844600  0.06513300  0.58959900  1.0
  O  O20  1  0.20522000  0.64635300  0.06937100  1.0
  O  O21  1  0.19599800  0.14505200  0.06934800  1.0
  O  O22  1  0.72978200  0.89784900  0.56895400  1.0
  O  O23  1  0.70106100  0.41602900  0.55496000  1.0
  O  O24  1  0.03145400  0.65822200  0.21146400  1.0
  O  O25  1  0.53074800  0.42605300  0.69717400  1.0
  O  O26  1  0.86029500  0.33721900  0.40757800  1.0
  O  O27  1  0.85155400  0.93486700  0.41040100  1.0
  O  O28  1  0.53202400  0.97912600  0.69852000  1.0
  O  O29  1  0.03132200  0.20722700  0.21064200  1.0
  O  O30  1  0.64511100  0.42621000  0.21622700  1.0
  O  O31  1  0.88004100  0.78891300  0.30799200  1.0
  O  O32  1  0.46925200  0.57394700  0.30282600  1.0
  O  O33  1  0.96854600  0.34177800  0.78853600  1.0
  O  O34  1  0.96867800  0.79277300  0.78935800  1.0
  O  O35  1  0.66145900  0.89863300  0.08676900  1.0
  O  O36  1  0.46797600  0.02087400  0.30148000  1.0
  O  O37  1  0.66116500  0.33981600  0.08655900  1.0
  O  O38  1  0.29893900  0.58397100  0.44504000  1.0
  O  O39  1  0.79478000  0.35364700  0.93062900  1.0
  O  O40  1  0.80400200  0.85494800  0.93065200  1.0
  O  O41  1  0.27021800  0.10215100  0.43104600  1.0
  O  O42  1  0.33883500  0.66018400  0.91344100  1.0
  O  O43  1  0.33854100  0.10136700  0.91323100  1.0

Get direct link