Ba2Mg2Ti3Tl2O10

High-Entropy Materials HEA

MP-ID: mp-1046139 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Mg2Ti3Tl2O10

MP-ID

mp-1046139

Elements

Sites

Density

5.8850

g/cm³

Volume

292.22

Å³

Cell a

3.8913

Cell b

3.8969

Cell c

19.4514

α Angle

95.74

β Angle

95.32

γ Angle

89.51

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
4.59	19.2712	100.0	(0,0,1)
9.18	9.6356	5.9	(0,0,2)
25.56	3.4852	1.1	(1,0,2)
27.97	3.1901	8.5	(1,0,3)
28.04	3.1822	7.3	(0,1,3)
28.07	3.1794	8.0	(0,1,-4)
28.19	3.1653	6.4	(1,0,-4)
30.92	2.8918	9.0	(1,0,4)
31.01	2.8835	9.9	(0,1,4)
31.04	2.8809	9.3	(0,1,-5)
31.19	2.8680	10.1	(1,0,-5)
32.38	2.7652	12.0	(1,1,-1)
32.52	2.7530	6.3	(0,0,7)
32.66	2.7417	11.2	(1,-1,0)
32.69	2.7397	2.9	(1,1,0)
32.75	2.7347	3.5	(1,1,-2)
32.98	2.7164	2.6	(1,-1,1)
33.02	2.7124	4.1	(1,-1,-1)
37.33	2.4089	4.3	(0,0,8)
42.20	2.1413	2.5	(0,0,9)
46.39	1.9574	1.2	(1,1,6)
46.62	1.9484	5.3	(0,2,-1)
46.63	1.9477	1.3	(1,-1,7)
46.69	1.9455	5.4	(2,0,-1)

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Energy Properties

Formation Energy/atom

-2.62559

eV/atom

Energy/atom

-7.09969

eV/atom

Energy above Hull

0.4203

eV/atom

Uncorrected Energy

-6.7381

eV/atom

Volume/atom

15.38

Å³

c/a Ratio

4.9987

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5519

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.526

Element Family

Metalloid-Nonmetal

Solute Fraction

0.474

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

0.1011

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.450%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0545

smaller = more stable mixing

VEC

3.474

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-65.962

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnpm aaadzbmt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046139

Reference Citation

The crystal structure and related material properties of Ba2Mg2Ti3Tl2O10 were obtained from the Materials Project database (MP-ID: mp-1046139, 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_Ba2Mg2Ti3Tl2O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89127100
_cell_length_b   3.89694009
_cell_length_c   19.45136341
_cell_angle_alpha   95.74160815
_cell_angle_beta   95.31659635
_cell_angle_gamma   89.51071557
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Mg2Ti3Tl2O10
_chemical_formula_sum   'Ba2 Mg2 Ti3 Tl2 O10'
_cell_volume   292.21901181
_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  0.15094900  0.11506800  0.31674700  1.0
  Ba  Ba1  1  0.86511300  0.78607600  0.68228100  1.0
  Mg  Mg2  1  0.99051400  0.90056800  0.90673300  1.0
  Mg  Mg3  1  0.05026200  0.00754100  0.09198600  1.0
  Ti  Ti4  1  0.46313000  0.36572100  0.82976300  1.0
  Ti  Ti5  1  0.58853800  0.55249400  0.16923500  1.0
  Ti  Ti6  1  0.42808000  0.36443800  0.99963600  1.0
  Tl  Tl7  1  0.72063700  0.69232400  0.43865100  1.0
  Tl  Tl8  1  0.28656200  0.25103100  0.56052700  1.0
  O  O9  1  0.97800000  0.38481600  0.85608800  1.0
  O  O10  1  0.41614000  0.31133700  0.73710900  1.0
  O  O11  1  0.48235600  0.88106300  0.85569800  1.0
  O  O12  1  0.77568200  0.82033400  0.55639600  1.0
  O  O13  1  0.35170100  0.83904700  0.99896000  1.0
  O  O14  1  0.58272800  0.04203000  0.14318600  1.0
  O  O15  1  0.62326100  0.59059600  0.26191000  1.0
  O  O16  1  0.07898300  0.54643000  0.14319500  1.0
  O  O17  1  0.23700600  0.26176200  0.44286600  1.0
  O  O18  1  0.90336100  0.28841400  0.99999500  1.0

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