BaTl(WO3)2

高熵材料 HEA

MP-ID: mp-1046939 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

BaTl(WO3)2

MP-ID

mp-1046939

Elements

Sites

Density

7.8173

g/cm³

Volume

342.16

Å³

Cell a

3.8906

Cell b

3.8917

Cell c

22.7630

α Angle

94.86

β Angle

94.86

γ Angle

90.11

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
3.91	22.5986	33.8	(0,0,1)
11.75	7.5329	28.4	(0,0,3)
15.69	5.6497	5.9	(0,0,4)
19.64	4.5197	7.9	(0,0,5)
22.94	3.8775	44.6	(0,1,0)
22.94	3.8771	45.2	(0,1,-1)
22.94	3.8764	44.1	(1,0,0)
22.94	3.8761	45.6	(1,0,-1)
23.61	3.7685	4.1	(0,1,1)
23.62	3.7675	3.5	(1,0,1)
23.62	3.7674	3.8	(0,1,-2)
23.62	3.7665	4.4	(1,0,-2)
23.62	3.7664	19.7	(0,0,6)
24.90	3.5752	1.4	(0,1,2)
24.91	3.5743	1.6	(1,0,2)
24.92	3.5737	1.5	(0,1,-3)
24.92	3.5729	1.2	(1,0,-3)
26.74	3.3339	25.7	(0,1,3)
26.75	3.3331	24.7	(1,0,3)
26.75	3.3322	25.5	(0,1,-4)
26.76	3.3316	26.5	(1,0,-4)
27.63	3.2284	33.8	(0,0,7)
29.02	3.0770	38.0	(0,1,4)
29.03	3.0764	37.8	(1,0,4)

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Energy Properties

Formation Energy/atom

-1.78497

eV/atom

Energy/atom

-7.77442

eV/atom

Energy above Hull

0.4635

eV/atom

Uncorrected Energy

-6.4746

eV/atom

Volume/atom

17.11

Å³

c/a Ratio

5.8508

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1669

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

2.7998

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.174%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8879

smaller = more stable mixing

VEC

4.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.006

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachovi aaaeaonj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046939

Reference Citation

The crystal structure and related material properties of BaTl(WO3)2 were obtained from the Materials Project database (MP-ID: mp-1046939, 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_BaTl(WO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89057100
_cell_length_b   3.89165078
_cell_length_c   22.76302248
_cell_angle_alpha   94.86016289
_cell_angle_beta   94.86240650
_cell_angle_gamma   90.11454303
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTl(WO3)2
_chemical_formula_sum   'Ba2 Tl2 W4 O12'
_cell_volume   342.15936488
_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
  Ba  Ba0  1  0.16947400  0.16291300  0.32675100  1.0
  Ba  Ba1  1  0.83648300  0.83816900  0.67287700  1.0
  Tl  Tl2  1  0.72457200  0.71822600  0.45120200  1.0
  Tl  Tl3  1  0.27185100  0.26569200  0.54796200  1.0
  W  W4  1  0.54372900  0.54116200  0.08220400  1.0
  W  W5  1  0.39079500  0.39366900  0.78492800  1.0
  W  W6  1  0.61413100  0.60769800  0.21521500  1.0
  W  W7  1  0.45775000  0.46002600  0.91852400  1.0
  O  O8  1  0.89091700  0.39295100  0.78577800  1.0
  O  O9  1  0.04176300  0.53983400  0.07948000  1.0
  O  O10  1  0.21087800  0.22695400  0.44040900  1.0
  O  O11  1  0.45895900  0.96119500  0.92104600  1.0
  O  O12  1  0.77168100  0.79088100  0.55907200  1.0
  O  O13  1  0.61466100  0.10719800  0.21464100  1.0
  O  O14  1  0.11448500  0.60716600  0.21548000  1.0
  O  O15  1  0.34741100  0.34962500  0.69600600  1.0
  O  O16  1  0.38948200  0.89324200  0.78504800  1.0
  O  O17  1  0.54176300  0.04050500  0.08086600  1.0
  O  O18  1  0.95842000  0.46057500  0.91973000  1.0
  O  O19  1  0.65863200  0.65187000  0.30427500  1.0

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