Ba2Tl2W3O10

高熵材料 HEA

MP-ID: mp-1046584 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Tl2W3O10

MP-ID

mp-1046584

Elements

Sites

Density

7.8717

g/cm³

Volume

294.26

Å³

Cell a

3.9281

Cell b

3.9285

Cell c

19.2649

α Angle

95.56

β Angle

95.68

γ Angle

91.39

Space Group

Point Group

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
4.63	19.0746	12.8	(0,0,1)
9.27	9.5373	4.9	(0,0,2)
13.93	6.3582	20.3	(0,0,3)
18.61	4.7687	8.9	(0,0,4)
22.76	3.9077	29.7	(0,1,0)
22.76	3.9066	31.1	(1,0,0)
22.77	3.9061	30.5	(1,0,-1)
22.77	3.9056	31.4	(0,1,-1)
23.32	3.8149	10.6	(0,0,5)
23.69	3.7552	6.0	(0,1,1)
23.71	3.7528	7.8	(1,0,1)
23.72	3.7515	6.8	(1,0,-2)
23.73	3.7497	9.1	(0,1,-2)
25.48	3.4955	1.6	(0,1,2)
25.50	3.4925	3.3	(1,0,2)
25.52	3.4907	2.3	(1,0,-3)
25.54	3.4882	4.1	(0,1,-3)
27.97	3.1901	46.9	(0,1,3)
28.00	3.1870	51.9	(1,0,3)
28.01	3.1851	49.6	(1,0,-4)
28.04	3.1823	52.9	(0,1,-4)
28.07	3.1791	18.5	(0,0,6)
31.00	2.8846	42.7	(0,1,4)
31.03	2.8816	36.2	(1,0,4)

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Energy Properties

Formation Energy/atom

-1.84848

eV/atom

Energy/atom

-7.55053

eV/atom

Energy above Hull

0.4374

eV/atom

Uncorrected Energy

-6.3632

eV/atom

Volume/atom

17.31

Å³

c/a Ratio

4.9043

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6316

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.588

Element Family

Metalloid-Nonmetal

Solute Fraction

0.412

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1218

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3265

J/mol·K

Ω Parameter

2.6000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.779%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9295

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.120

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8092

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachofr aaadyuku

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046584

Reference Citation

The crystal structure and related material properties of Ba2Tl2W3O10 were obtained from the Materials Project database (MP-ID: mp-1046584, 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_Ba2Tl2W3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92813300
_cell_length_b   3.92845874
_cell_length_c   19.26486452
_cell_angle_alpha   95.56241087
_cell_angle_beta   95.67581288
_cell_angle_gamma   91.39464865
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Tl2W3O10
_chemical_formula_sum   'Ba2 Tl2 W3 O10'
_cell_volume   294.26266965
_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
  Ba  Ba0  1  0.79435200  0.83954100  0.70371500  1.0
  Ba  Ba1  1  0.08260600  0.15853500  0.29733800  1.0
  Tl  Tl2  1  0.22592500  0.28134300  0.55748400  1.0
  Tl  Tl3  1  0.66828000  0.72786400  0.44344600  1.0
  W  W4  1  0.51817400  0.59536200  0.16696400  1.0
  W  W5  1  0.36095700  0.40174800  0.83364600  1.0
  W  W6  1  0.44180900  0.49723300  0.00052100  1.0
  O  O7  1  0.51594200  0.09420000  0.16556000  1.0
  O  O8  1  0.57016200  0.64470300  0.27029000  1.0
  O  O9  1  0.01748800  0.59499200  0.16588700  1.0
  O  O10  1  0.24244800  0.21778900  0.42978700  1.0
  O  O11  1  0.94235200  0.49706400  0.00040500  1.0
  O  O12  1  0.86090700  0.40054100  0.83496100  1.0
  O  O13  1  0.30838500  0.35114700  0.73046200  1.0
  O  O14  1  0.36074200  0.90214100  0.83527300  1.0
  O  O15  1  0.80437300  0.77990600  0.57080900  1.0
  O  O16  1  0.44251500  0.99718500  0.00040000  1.0

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