Ba2BiSbO6

高熵材料 HEA

MP-ID: mp-988230 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Ba2BiSbO6

MP-ID

mp-988230

Elements

Sites

Density

5.7011

g/cm³

Volume

204.29

Å³

Cell a

5.6520

Cell b

5.6987

Cell c

7.4786

α Angle

111.08

β Angle

92.18

γ Angle

111.95

Space Group

P-1

Point Group

-1

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
12.95	6.8385	54.5	(0,0,1)
17.26	5.1372	10.4	(1,0,0)
17.68	5.0161	6.3	(0,1,-1)
18.34	4.8367	60.5	(0,1,0)
19.43	4.5674	52.7	(1,0,-1)
20.93	4.2437	86.4	(1,-1,1)
23.64	3.7632	100.0	(1,0,1)
26.06	3.4192	17.2	(0,0,2)
26.52	3.3611	4.2	(0,1,1)
28.33	3.1505	72.0	(1,0,-2)
29.16	3.0624	1.9	(1,-1,2)
31.75	2.8179	67.3	(1,-2,1)
32.04	2.7933	24.2	(1,1,-2)
33.77	2.6539	5.0	(1,-2,0)
33.97	2.6389	8.1	(0,2,-1)
34.28	2.6162	5.3	(1,0,2)
34.40	2.6073	3.6	(2,-1,1)
34.78	2.5797	53.4	(2,0,-1)
34.81	2.5776	20.1	(2,-1,-1)
34.93	2.5686	9.2	(2,0,0)
35.06	2.5595	3.0	(1,-2,2)
35.78	2.5093	15.7	(1,-1,-2)
35.80	2.5080	9.9	(0,2,-2)
36.16	2.4842	12.0	(0,1,-3)

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Energy Properties

Formation Energy/atom

-0.29942

eV/atom

Energy/atom

-4.45389

eV/atom

Energy above Hull

2.1536

eV/atom

Uncorrected Energy

-4.3573

eV/atom

Volume/atom

20.43

Å³

c/a Ratio

1.3232

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0118

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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

85.4886

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.314%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0342

smaller = more stable mixing

VEC

3.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacefww aaacehcv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-988230

Reference Citation

The crystal structure and related material properties of Ba2BiSbO6 were obtained from the Materials Project database (MP-ID: mp-988230, 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…

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Raw CIF Data

# generated using pymatgen
data_Ba2BiSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65197300
_cell_length_b   5.69868521
_cell_length_c   7.47859276
_cell_angle_alpha   111.07578592
_cell_angle_beta   92.17620356
_cell_angle_gamma   111.94988815
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BiSbO6
_chemical_formula_sum   'Ba2 Bi1 Sb1 O6'
_cell_volume   204.29298797
_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  0.35369800  0.99886500  0.64675100  1.0
  Ba  Ba1  1  0.64630200  0.00113500  0.35324900  1.0
  Bi  Bi2  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb3  1  0.00000000  0.50000000  0.00000000  1.0
  O  O4  1  0.35298900  0.58335800  0.27047600  1.0
  O  O5  1  0.23099100  0.24669200  0.31155600  1.0
  O  O6  1  0.53385700  0.39580300  0.99404100  1.0
  O  O7  1  0.64701100  0.41664200  0.72952400  1.0
  O  O8  1  0.76900900  0.75330800  0.68844400  1.0
  O  O9  1  0.46614300  0.60419700  0.00595900  1.0

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