Ba2AlNi3O8

高熵材料 HEA

MP-ID: mp-1048224 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Ba2AlNi3O8

MP-ID

mp-1048224

Elements

Sites

Density

5.8766

g/cm³

Volume

171.15

Å³

Cell a

3.7946

Cell b

3.7946

Cell c

11.8865

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
7.44	11.8865	16.4	(0,0,1)
14.91	5.9432	2.6	(0,0,2)
22.44	3.9622	1.9	(0,0,3)
23.44	3.7946	1.9	(1,0,0)
24.63	3.6149	9.8	(1,0,1)
27.90	3.1983	13.8	(1,0,2)
30.07	2.9716	2.8	(0,0,4)
32.68	2.7405	100.0	(1,0,3)
33.39	2.6832	42.4	(1,1,0)
34.26	2.6173	5.5	(1,1,1)
36.75	2.4455	10.2	(1,1,2)
37.84	2.3773	12.0	(0,0,5)
40.61	2.2217	9.6	(1,1,3)
45.55	1.9915	1.6	(1,1,4)
45.80	1.9811	9.0	(0,0,6)
47.95	1.8973	31.3	(2,0,0)
51.35	1.7794	4.8	(1,1,5)
52.08	1.7562	1.9	(1,0,6)
54.63	1.6800	2.3	(2,1,1)
56.39	1.6318	4.1	(2,1,2)
57.64	1.5992	1.6	(2,0,4)
57.86	1.5938	20.3	(1,1,6)
59.23	1.5599	35.5	(2,1,3)
62.65	1.4829	9.2	(2,0,5)

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Energy Properties

Formation Energy/atom

-1.76308

eV/atom

Energy/atom

-6.37076

eV/atom

Energy above Hull

0.3350

eV/atom

Uncorrected Energy

-5.4337

eV/atom

Volume/atom

12.23

Å³

c/a Ratio

3.1325

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9990

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

4.2112

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.310%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9963

smaller = more stable mixing

VEC

4.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.347

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachqqy aaadudjt aaaeagdd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048224

Reference Citation

The crystal structure and related material properties of Ba2AlNi3O8 were obtained from the Materials Project database (MP-ID: mp-1048224, 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_Ba2AlNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79461900
_cell_length_b   3.79461900
_cell_length_c   11.88644800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlNi3O8
_chemical_formula_sum   'Ba2 Al1 Ni3 O8'
_cell_volume   171.15454987
_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  0.50000000  0.17390800  1.0
  Ba  Ba1  1  0.50000000  0.50000000  0.82609100  1.0
  Al  Al2  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.35672100  1.0
  Ni  Ni4  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni5  1  0.00000000  0.00000000  0.64327900  1.0
  O  O6  1  0.00000000  0.50000000  0.39885300  1.0
  O  O7  1  0.50000000  0.00000000  0.39885300  1.0
  O  O8  1  0.50000000  0.00000000  0.00000000  1.0
  O  O9  1  0.00000000  0.00000000  0.19214700  1.0
  O  O10  1  0.00000000  0.50000000  0.60114700  1.0
  O  O11  1  0.50000000  0.00000000  0.60114700  1.0
  O  O12  1  0.00000000  0.00000000  0.80785300  1.0
  O  O13  1  0.00000000  0.50000000  0.00000000  1.0

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