Ba2AlTlV2O7

High-Entropy Materials HEA

MP-ID: mp-1046436 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ba2AlTlV2O7

MP-ID

mp-1046436

Elements

Sites

Density

5.3031

g/cm³

Volume

225.42

Å³

Cell a

3.4891

Cell b

3.9907

Cell c

16.3052

α Angle

83.17

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
5.46	16.1894	100.0	(0,0,1)
16.43	5.3965	3.5	(0,0,3)
21.96	4.0473	24.7	(0,0,4)
22.46	3.9590	5.3	(0,1,1)
23.75	3.7471	1.8	(0,1,-1)
23.80	3.7388	33.0	(0,1,2)
26.13	3.4108	3.2	(1,0,1)
26.19	3.4026	26.9	(0,1,-2)
26.27	3.3922	54.7	(0,1,3)
27.55	3.2379	41.9	(0,0,5)
27.84	3.2041	40.4	(1,0,2)
29.51	3.0267	34.2	(0,1,-3)
30.51	2.9300	68.8	(1,0,3)
33.20	2.6982	5.9	(0,0,6)
33.92	2.6427	2.7	(1,0,4)
34.24	2.6186	72.0	(1,1,0)
34.26	2.6176	12.7	(1,1,1)
35.14	2.5535	8.6	(1,1,-1)
35.18	2.5509	2.8	(1,1,2)
37.92	2.3727	1.1	(0,1,-5)
38.05	2.3650	1.6	(0,1,6)
38.94	2.3128	4.1	(0,0,7)
39.49	2.2819	11.4	(1,1,4)
42.35	2.1345	7.2	(1,0,6)

Get direct link

Energy Properties

Formation Energy/atom

-2.38766

eV/atom

Energy/atom

-7.21524

eV/atom

Energy above Hull

0.3836

eV/atom

Uncorrected Energy

-6.5838

eV/atom

Volume/atom

17.34

Å³

c/a Ratio

4.6732

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9951

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.538

Element Family

Metalloid-Nonmetal

Solute Fraction

0.462

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3039

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8404

J/mol·K

Ω Parameter

78.7209

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.681%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0542

smaller = more stable mixing

VEC

3.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.087

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachoai aaadvjou aaadxsof

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046436

Reference Citation

The crystal structure and related material properties of Ba2AlTlV2O7 were obtained from the Materials Project database (MP-ID: mp-1046436, 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_Ba2AlTlV2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48910700
_cell_length_b   3.99065100
_cell_length_c   16.30518393
_cell_angle_alpha   83.16701136
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlTlV2O7
_chemical_formula_sum   'Ba2 Al1 Tl1 V2 O7'
_cell_volume   225.41769893
_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  0.50000000  0.55822500  0.80967300  1.0
  Ba  Ba1  1  0.50000000  0.55531800  0.22428500  1.0
  Al  Al2  1  0.50000000  0.62185900  0.52484000  1.0
  Tl  Tl3  1  0.00000000  0.05791000  0.02718500  1.0
  V  V4  1  0.00000000  0.06801800  0.63952500  1.0
  V  V5  1  0.00000000  0.99226600  0.36661400  1.0
  O  O6  1  0.00000000  0.09602300  0.75410800  1.0
  O  O7  1  0.00000000  0.44987500  0.54763900  1.0
  O  O8  1  0.50000000  0.85972200  0.61566500  1.0
  O  O9  1  0.50000000  0.90415700  0.43478300  1.0
  O  O10  1  0.50000000  0.34189400  0.95219300  1.0
  O  O11  1  0.00000000  0.46669000  0.35754600  1.0
  O  O12  1  0.00000000  0.02804400  0.24594200  1.0

Get direct link