Ba2Ca2Tl2W3O10

高熵材料 HEA

MP-ID: mp-1046558 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Ca2Tl2W3O10

MP-ID

mp-1046558

Elements

Sites

Density

7.3551

g/cm³

Volume

333.03

Å³

Cell a

4.0386

Cell b

4.1809

Cell c

19.8946

α Angle

95.66

β Angle

94.95

γ Angle

90.15

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
4.48	19.7229	3.7	(0,0,1)
8.97	9.8614	16.2	(0,0,2)
13.47	6.5743	13.3	(0,0,3)
17.99	4.9307	1.2	(0,0,4)
21.36	4.1603	19.0	(0,1,0)
21.39	4.1548	19.7	(0,1,-1)
22.09	4.0234	18.0	(1,0,0)
22.16	4.0110	17.0	(1,0,-1)
22.27	3.9916	3.7	(0,1,1)
22.35	3.9770	2.5	(0,1,-2)
22.54	3.9446	9.4	(0,0,5)
22.94	3.8768	4.0	(1,0,1)
23.14	3.8439	1.7	(1,0,-2)
26.46	3.3679	30.0	(0,1,3)
26.63	3.3475	25.6	(0,1,-4)
26.97	3.3062	30.6	(1,0,3)
27.13	3.2872	25.0	(0,0,6)
27.37	3.2591	20.6	(1,0,-4)
29.43	3.0349	67.5	(0,1,4)
29.62	3.0156	71.6	(0,1,-5)
29.86	2.9925	62.6	(1,0,4)
30.32	2.9476	71.1	(1,0,-5)
30.74	2.9085	100.0	(1,-1,0)
30.83	2.9006	99.4	(1,1,-1)

Get direct link

Energy Properties

Formation Energy/atom

-1.99930

eV/atom

Energy/atom

-7.31225

eV/atom

Energy above Hull

0.4714

eV/atom

Uncorrected Energy

-6.2499

eV/atom

Volume/atom

17.53

Å³

c/a Ratio

4.9261

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0799

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.526

Element Family

Metalloid-Nonmetal

Solute Fraction

0.474

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3402

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.1424

J/mol·K

Ω Parameter

3.2788

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.432%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0279

smaller = more stable mixing

VEC

3.789

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.044

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachofa aaadzefx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046558

Reference Citation

The crystal structure and related material properties of Ba2Ca2Tl2W3O10 were obtained from the Materials Project database (MP-ID: mp-1046558, 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_Ba2Ca2Tl2W3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03864400
_cell_length_b   4.18094451
_cell_length_c   19.89459269
_cell_angle_alpha   95.65528471
_cell_angle_beta   94.94536007
_cell_angle_gamma   90.15095004
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ca2Tl2W3O10
_chemical_formula_sum   'Ba2 Ca2 Tl2 W3 O10'
_cell_volume   333.02662440
_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  0.85684800  0.77245200  0.68199900  1.0
  Ba  Ba1  1  0.14735600  0.07835300  0.32058600  1.0
  Ca  Ca2  1  0.04071600  0.97837400  0.09554400  1.0
  Ca  Ca3  1  0.96448800  0.89275200  0.90516000  1.0
  Tl  Tl4  1  0.27501800  0.24052100  0.55582500  1.0
  Tl  Tl5  1  0.72006700  0.68803000  0.44586400  1.0
  W  W6  1  0.57631400  0.51556700  0.17820300  1.0
  W  W7  1  0.43038600  0.35063000  0.82275900  1.0
  W  W8  1  0.50309100  0.43420700  0.00000300  1.0
  O  O9  1  0.06672000  0.50559300  0.15580900  1.0
  O  O10  1  0.61721600  0.54691700  0.27629400  1.0
  O  O11  1  0.56780900  0.00600700  0.16067000  1.0
  O  O12  1  0.22288100  0.28959900  0.43695000  1.0
  O  O13  1  0.50332000  0.93422500  0.99999200  1.0
  O  O14  1  0.43737300  0.85710100  0.83968200  1.0
  O  O15  1  0.39174300  0.28284600  0.72464900  1.0
  O  O16  1  0.93875700  0.36332900  0.84454500  1.0
  O  O17  1  0.76368500  0.84047300  0.56442000  1.0
  O  O18  1  0.00321200  0.43314800  0.00008000  1.0

Get direct link