Ba2Tl2Mo3O10

High-Entropy Materials HEA

MP-ID: mp-1046567 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Tl2Mo3O10

MP-ID

mp-1046567

Elements

Sites

Density

6.5281

g/cm³

Volume

287.75

Å³

Cell a

3.9284

Cell b

3.9359

Cell c

18.7652

α Angle

95.54

β Angle

94.83

γ Angle

90.05

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
4.75	18.6105	100.0	(0,0,1)
14.28	6.2035	2.4	(0,0,3)
19.08	4.6526	2.7	(0,0,4)
22.70	3.9173	1.7	(0,1,0)
22.72	3.9143	2.9	(1,0,0)
22.74	3.9105	6.1	(0,1,-1)
22.82	3.8975	3.8	(1,0,-1)
23.66	3.7605	1.6	(0,1,1)
23.91	3.7225	1.1	(1,0,-2)
23.91	3.7221	1.8	(0,0,5)
25.42	3.5037	2.6	(1,0,2)
25.51	3.4913	3.9	(0,1,2)
25.69	3.4676	5.3	(0,1,-3)
25.87	3.4446	6.2	(1,0,-3)
27.96	3.1908	21.1	(1,0,3)
28.10	3.1760	22.3	(0,1,3)
28.32	3.1510	22.4	(0,1,-4)
28.53	3.1286	21.9	(1,0,-4)
28.78	3.1017	1.3	(0,0,6)
31.08	2.8777	13.5	(1,0,4)
31.24	2.8629	11.7	(0,1,4)
31.51	2.8394	9.9	(0,1,-5)
31.74	2.8191	8.4	(1,0,-5)
32.18	2.7816	28.1	(1,-1,0)

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Energy Properties

Formation Energy/atom

-1.76815

eV/atom

Energy/atom

-7.09741

eV/atom

Energy above Hull

0.4624

eV/atom

Uncorrected Energy

-6.1282

eV/atom

Volume/atom

16.93

Å³

c/a Ratio

4.7768

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.588

Element Family

Metalloid-Nonmetal

Solute Fraction

0.412

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

2.3853

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.779%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9467

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.850

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8092

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachofe aaadrtgq aaaeghvy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046567

Reference Citation

The crystal structure and related material properties of Ba2Tl2Mo3O10 were obtained from the Materials Project database (MP-ID: mp-1046567, 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_Ba2Tl2Mo3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92841700
_cell_length_b   3.93585376
_cell_length_c   18.76522612
_cell_angle_alpha   95.54331559
_cell_angle_beta   94.82714289
_cell_angle_gamma   90.05418263
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Tl2Mo3O10
_chemical_formula_sum   'Ba2 Tl2 Mo3 O10'
_cell_volume   287.74862841
_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  0.15598200  0.19988300  0.28794200  1.0
  Ba  Ba1  1  0.82762100  0.91735600  0.70304800  1.0
  Tl  Tl2  1  0.71518100  0.81839300  0.42713500  1.0
  Tl  Tl3  1  0.26778100  0.33337100  0.55469200  1.0
  Mo  Mo4  1  0.37298600  0.47153300  0.82878400  1.0
  Mo  Mo5  1  0.60426400  0.64109900  0.16243100  1.0
  Mo  Mo6  1  0.54459100  0.57812400  0.00866600  1.0
  O  O7  1  0.87617200  0.47189400  0.83103000  1.0
  O  O8  1  0.33672700  0.42707900  0.72234400  1.0
  O  O9  1  0.37491000  0.97242100  0.83008000  1.0
  O  O10  1  0.76147500  0.70890100  0.53565000  1.0
  O  O11  1  0.54025200  0.07801800  0.00586300  1.0
  O  O12  1  0.60970800  0.14906200  0.18035000  1.0
  O  O13  1  0.66711900  0.69898700  0.31173800  1.0
  O  O14  1  0.10604700  0.64472800  0.16893500  1.0
  O  O15  1  0.21636600  0.15314600  0.42882300  1.0
  O  O16  1  0.04152200  0.57859100  0.00554200  1.0

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