BaTlV2O6

高熵材料 HEA

MP-ID: mp-1046784 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

BaTlV2O6

MP-ID

mp-1046784

Elements

Sites

Density

5.6987

g/cm³

Volume

314.46

Å³

Cell a

3.3879

Cell b

3.4584

Cell c

26.9387

α Angle

93.52

β Angle

93.44

γ Angle

90.03

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 20)

2θ	d (Å)	I	hkl
3.29	26.8389	100.0	(0,0,1)
6.59	13.4195	2.5	(0,0,2)
26.57	3.3549	3.5	(0,0,8)
28.28	3.1558	2.6	(0,1,3)
28.34	3.1494	1.8	(0,1,-4)
28.78	3.1021	1.9	(1,0,3)
28.84	3.0958	2.4	(1,0,-4)
29.83	2.9953	2.3	(0,1,4)
29.90	2.9883	2.5	(0,1,-5)
29.96	2.9821	3.5	(0,0,9)
30.30	2.9494	2.8	(1,0,4)
30.38	2.9423	2.4	(1,0,-5)
31.67	2.8252	1.1	(0,1,5)
31.75	2.8180	1.7	(0,1,-6)
37.14	2.4207	2.3	(1,-1,0)
37.16	2.4196	2.3	(1,1,-1)
37.30	2.4110	1.2	(1,-1,1)
37.33	2.4089	1.0	(1,1,-2)
52.95	1.7292	1.3	(0,2,-1)
54.14	1.6940	1.3	(2,0,-1)

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Energy Properties

Formation Energy/atom

-2.03438

eV/atom

Energy/atom

-7.24898

eV/atom

Energy above Hull

0.4854

eV/atom

Uncorrected Energy

-6.4968

eV/atom

Volume/atom

15.72

Å³

c/a Ratio

7.9514

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.1801

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

3.4330

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.087%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9992

smaller = more stable mixing

VEC

3.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.654

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachooq aaadzacf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046784

Reference Citation

The crystal structure and related material properties of BaTlV2O6 were obtained from the Materials Project database (MP-ID: mp-1046784, 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_BaTlV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38792700
_cell_length_b   3.45836340
_cell_length_c   26.93867383
_cell_angle_alpha   93.52485499
_cell_angle_beta   93.44432263
_cell_angle_gamma   90.02740233
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlV2O6
_chemical_formula_sum   'Ba2 Tl2 V4 O12'
_cell_volume   314.46296887
_cell_formula_units_Z   2
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  0.82519700  0.86357500  0.67258400  1.0
  Ba  Ba1  1  0.16564000  0.15384000  0.32708100  1.0
  Tl  Tl2  1  0.27091900  0.28880400  0.55164700  1.0
  Tl  Tl3  1  0.72181000  0.72704200  0.44692800  1.0
  V  V4  1  0.48424700  0.41670700  0.91559600  1.0
  V  V5  1  0.61254100  0.59160200  0.20838500  1.0
  V  V6  1  0.36251700  0.42165500  0.79122000  1.0
  V  V7  1  0.53611700  0.56866800  0.08520300  1.0
  O  O8  1  0.12911400  0.60963500  0.24669800  1.0
  O  O9  1  0.96949900  0.41398500  0.88563100  1.0
  O  O10  1  0.76509100  0.78176800  0.53945300  1.0
  O  O11  1  0.52279700  0.05564700  0.05905600  1.0
  O  O12  1  0.22617200  0.23198300  0.45605700  1.0
  O  O13  1  0.39862900  0.93208100  0.81429800  1.0
  O  O14  1  0.85203900  0.40454400  0.75281900  1.0
  O  O15  1  0.68284000  0.67258500  0.36340300  1.0
  O  O16  1  0.59797800  0.08090000  0.18522100  1.0
  O  O17  1  0.49688700  0.93037900  0.94169700  1.0
  O  O18  1  0.05072600  0.57597400  0.11539600  1.0
  O  O19  1  0.30876000  0.34498500  0.63584900  1.0

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