Ba2Mg2Tl2Sn3O10

高熵材料 HEA

MP-ID: mp-1046198 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Mg2Tl2Sn3O10

MP-ID

mp-1046198

Elements

Sites

Density

6.3835

g/cm³

Volume

324.68

Å³

Cell a

3.9512

Cell b

4.0509

Cell c

20.4445

α Angle

84.95

β Angle

85.00

γ Angle

88.65

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
4.35	20.2906	100.0	(0,0,1)
8.72	10.1453	9.5	(0,0,2)
13.09	6.7635	6.0	(0,0,3)
21.90	4.0581	1.0	(0,0,5)
22.03	4.0346	3.5	(0,1,0)
22.09	4.0242	4.7	(0,1,1)
22.59	3.9357	5.0	(1,0,0)
22.64	3.9269	3.4	(1,0,1)
22.84	3.8934	2.0	(0,1,-1)
23.39	3.8034	1.7	(1,0,-1)
26.35	3.3818	7.2	(0,0,6)
26.69	3.3404	18.5	(0,1,-3)
27.02	3.2995	20.3	(0,1,4)
27.17	3.2819	19.5	(1,0,-3)
27.47	3.2468	13.2	(1,0,4)
29.45	3.0327	34.3	(0,1,-4)
29.85	2.9933	30.4	(0,1,5)
29.90	2.9883	30.8	(1,0,-4)
30.25	2.9543	36.4	(1,0,5)
30.85	2.8987	11.6	(0,0,7)
31.26	2.8612	48.0	(1,1,1)
31.50	2.8401	2.4	(1,1,0)
31.66	2.8263	5.5	(1,1,2)
32.02	2.7950	46.4	(1,-1,0)

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Energy Properties

Formation Energy/atom

-2.03354

eV/atom

Energy/atom

-5.89408

eV/atom

Energy above Hull

0.3094

eV/atom

Uncorrected Energy

-5.5325

eV/atom

Volume/atom

17.09

Å³

c/a Ratio

5.1742

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0041

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 · 0.526

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

2.6497

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.515%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0070

smaller = more stable mixing

VEC

3.474

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.563

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnrf aaadyyqs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046198

Reference Citation

The crystal structure and related material properties of Ba2Mg2Tl2Sn3O10 were obtained from the Materials Project database (MP-ID: mp-1046198, 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_Ba2Mg2Tl2Sn3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95123900
_cell_length_b   4.05088292
_cell_length_c   20.44447769
_cell_angle_alpha   84.94997583
_cell_angle_beta   84.99793971
_cell_angle_gamma   88.64968661
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Mg2Tl2Sn3O10
_chemical_formula_sum   'Ba2 Mg2 Tl2 Sn3 O10'
_cell_volume   324.68114483
_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  0.15852100  0.15731900  0.69373900  1.0
  Ba  Ba1  1  0.86143700  0.86493100  0.33046800  1.0
  Mg  Mg2  1  0.95939500  0.96239300  0.10603400  1.0
  Mg  Mg3  1  0.06894400  0.13562600  0.90736400  1.0
  Tl  Tl4  1  0.73152700  0.72415300  0.56151900  1.0
  Tl  Tl5  1  0.28555500  0.27074300  0.45317000  1.0
  Sn  Sn6  1  0.42540400  0.43041700  0.18407100  1.0
  Sn  Sn7  1  0.56059200  0.59788300  0.82326000  1.0
  Sn  Sn8  1  0.50873900  0.58959500  0.01462600  1.0
  O  O9  1  0.94233000  0.44181700  0.14664100  1.0
  O  O10  1  0.38135000  0.39586000  0.28252700  1.0
  O  O11  1  0.44073300  0.94635700  0.14932700  1.0
  O  O12  1  0.72281100  0.74918900  0.44411500  1.0
  O  O13  1  0.53270300  0.35081600  0.93216500  1.0
  O  O14  1  0.46015300  0.09816500  0.82425700  1.0
  O  O15  1  0.64475400  0.63446800  0.72357900  1.0
  O  O16  1  0.03581000  0.62070400  0.85753800  1.0
  O  O17  1  0.23820500  0.12770900  0.56849300  1.0
  O  O18  1  0.01403900  0.89173000  0.00614300  1.0

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