Ba2Tl2Zn2Ni3O10

高熵材料 HEA

MP-ID: mp-1046545 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Tl2Zn2Ni3O10

MP-ID

mp-1046545

Elements

Sites

Density

6.8744

g/cm³

Volume

277.86

Å³

Cell a

3.6328

Cell b

3.7035

Cell c

20.8102

α Angle

94.97

β Angle

94.99

γ Angle

90.00

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
4.28	20.6530	100.0	(0,0,1)
8.56	10.3265	23.9	(0,0,2)
12.86	6.8843	2.9	(0,0,3)
17.17	5.1632	1.4	(0,0,4)
21.51	4.1306	2.9	(0,0,5)
25.88	3.4422	2.9	(0,0,6)
26.35	3.3825	6.6	(0,1,2)
26.40	3.3764	7.7	(0,1,-3)
26.81	3.3259	5.5	(1,0,2)
26.81	3.3250	8.3	(1,0,-3)
28.42	3.1402	27.4	(0,1,3)
28.49	3.1335	28.1	(0,1,-4)
28.86	3.0940	25.1	(1,0,3)
28.87	3.0930	28.0	(1,0,-4)
30.29	2.9504	23.0	(0,0,7)
30.99	2.8855	19.4	(0,1,4)
31.07	2.8788	17.2	(0,1,-5)
31.40	2.8489	21.1	(1,0,4)
31.41	2.8480	14.8	(1,0,-5)
33.96	2.6400	2.4	(0,1,5)
34.04	2.6337	2.7	(0,1,-6)
34.34	2.6114	2.7	(1,0,5)
34.35	2.6105	3.0	(1,0,-6)
34.59	2.5935	40.2	(1,-1,0)

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Energy Properties

Formation Energy/atom

-1.53611

eV/atom

Energy/atom

-5.63718

eV/atom

Energy above Hull

0.1563

eV/atom

Uncorrected Energy

-4.8744

eV/atom

Volume/atom

14.62

Å³

c/a Ratio

5.7285

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0373

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.526

Element Family

Metalloid-Nonmetal

Solute Fraction

0.474

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3402

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.1424

J/mol·K

Ω Parameter

23.7492

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.159%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9736

smaller = more stable mixing

VEC

5.474

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.254

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachoed aaacybui aaadrpkk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046545

Reference Citation

The crystal structure and related material properties of Ba2Tl2Zn2Ni3O10 were obtained from the Materials Project database (MP-ID: mp-1046545, 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_Ba2Tl2Zn2Ni3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63274800
_cell_length_b   3.70348801
_cell_length_c   20.81022081
_cell_angle_alpha   94.96765379
_cell_angle_beta   94.98679692
_cell_angle_gamma   90.00375940
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Tl2Zn2Ni3O10
_chemical_formula_sum   'Ba2 Tl2 Zn2 Ni3 O10'
_cell_volume   277.86175242
_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  0.83627900  0.89657500  0.71035600  1.0
  Ba  Ba1  1  0.15946500  0.20091000  0.28880900  1.0
  Tl  Tl2  1  0.27511400  0.33035900  0.55995200  1.0
  Tl  Tl3  1  0.72440200  0.77269600  0.44091700  1.0
  Zn  Zn4  1  0.05536500  0.10868800  0.08477700  1.0
  Zn  Zn5  1  0.94908500  0.01772200  0.91586500  1.0
  Ni  Ni6  1  0.59732700  0.64558300  0.16110800  1.0
  Ni  Ni7  1  0.40080300  0.47520700  0.83825400  1.0
  Ni  Ni8  1  0.49920700  0.56339100  0.99764500  1.0
  O  O9  1  0.11893000  0.66268500  0.20442800  1.0
  O  O10  1  0.68429800  0.72054400  0.34170200  1.0
  O  O11  1  0.57669700  0.12850400  0.12810800  1.0
  O  O12  1  0.23142400  0.24065400  0.45713800  1.0
  O  O13  1  0.47187200  0.04508300  0.96165700  1.0
  O  O14  1  0.37716800  0.95554000  0.79731300  1.0
  O  O15  1  0.31354400  0.36767700  0.65944900  1.0
  O  O16  1  0.91977000  0.49772400  0.87552700  1.0
  O  O17  1  0.76993900  0.78193300  0.54415900  1.0
  O  O18  1  0.02134800  0.58743400  0.04187000  1.0

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