Ba2Tl2Sn3O10

高熵材料 HEA

MP-ID: mp-1046323 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Tl2Sn3O10

MP-ID

mp-1046323

Elements

Sites

Density

6.6149

g/cm³

Volume

301.12

Å³

Cell a

3.9044

Cell b

3.9299

Cell c

19.6436

α Angle

87.80

β Angle

88.83

γ Angle

89.86

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
4.50	19.6250	100.0	(0,0,1)
9.01	9.8125	1.9	(0,0,2)
13.54	6.5417	4.9	(0,0,3)
18.08	4.9063	3.1	(0,0,4)
22.64	3.9270	2.0	(0,1,0)
22.65	3.9250	1.1	(0,0,5)
22.78	3.9036	1.5	(1,0,0)
22.92	3.8794	4.4	(0,1,1)
23.14	3.8436	3.4	(1,0,1)
23.32	3.8137	1.6	(1,0,-1)
24.09	3.6950	1.4	(0,1,2)
24.37	3.6528	1.4	(1,0,2)
24.72	3.6019	2.3	(1,0,-2)
24.74	3.5986	4.4	(0,1,-2)
26.01	3.4253	12.6	(0,1,3)
26.35	3.3826	13.9	(1,0,3)
26.83	3.3224	24.5	(1,0,-3)
26.92	3.3114	27.8	(0,1,-3)
27.27	3.2708	1.7	(0,0,6)
28.57	3.1248	30.0	(0,1,4)
28.94	3.0855	30.3	(1,0,4)
29.53	3.0247	21.6	(1,0,-4)
29.68	3.0101	18.4	(0,1,-4)
31.61	2.8308	4.6	(0,1,5)

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Energy Properties

Formation Energy/atom

-1.91063

eV/atom

Energy/atom

-6.03353

eV/atom

Energy above Hull

0.2234

eV/atom

Uncorrected Energy

-5.6294

eV/atom

Volume/atom

17.71

Å³

c/a Ratio

5.0311

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0037

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

34.4670

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.013%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9696

smaller = more stable mixing

VEC

3.647

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.083

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8092

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnvr aaadzccy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046323

Reference Citation

The crystal structure and related material properties of Ba2Tl2Sn3O10 were obtained from the Materials Project database (MP-ID: mp-1046323, 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_Ba2Tl2Sn3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90439500
_cell_length_b   3.92988807
_cell_length_c   19.64355103
_cell_angle_alpha   87.80283013
_cell_angle_beta   88.82586418
_cell_angle_gamma   89.85799558
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Tl2Sn3O10
_chemical_formula_sum   'Ba2 Tl2 Sn3 O10'
_cell_volume   301.12215040
_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  0.17586400  0.18625000  0.70633200  1.0
  Ba  Ba1  1  0.73426600  0.78470600  0.29444000  1.0
  Tl  Tl2  1  0.71747800  0.66774400  0.55939900  1.0
  Tl  Tl3  1  0.23352600  0.19526600  0.44066200  1.0
  Sn  Sn4  1  0.23948200  0.31846900  0.16305700  1.0
  Sn  Sn5  1  0.65455800  0.67335200  0.83761100  1.0
  Sn  Sn6  1  0.70463000  0.23742300  0.00296200  1.0
  O  O7  1  0.73703900  0.31067400  0.19676600  1.0
  O  O8  1  0.23868700  0.26966100  0.33663400  1.0
  O  O9  1  0.23902400  0.81191900  0.19769000  1.0
  O  O10  1  0.73543900  0.82495200  0.45451300  1.0
  O  O11  1  0.64233900  0.68125100  0.93998300  1.0
  O  O12  1  0.65825700  0.17806400  0.80440600  1.0
  O  O13  1  0.69114900  0.68598100  0.66384900  1.0
  O  O14  1  0.15805100  0.67504200  0.80227200  1.0
  O  O15  1  0.22295700  0.30366500  0.54601200  1.0
  O  O16  1  0.23595900  0.34604800  0.06035500  1.0

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