Ba2Tl2Ni3O10

高熵材料 HEA

MP-ID: mp-1046591 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Tl2Ni3O10

MP-ID

mp-1046591

Elements

Sites

Density

6.3349

g/cm³

Volume

267.24

Å³

Cell a

3.6813

Cell b

3.6882

Cell c

19.7859

α Angle

93.64

β Angle

94.58

γ Angle

89.81

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
4.49	19.6828	100.0	(0,0,1)
13.50	6.5609	1.4	(0,0,3)
18.03	4.9207	3.4	(0,0,4)
26.39	3.3779	2.4	(0,1,2)
26.59	3.3517	3.2	(1,0,2)
26.87	3.3175	4.2	(1,0,-3)
27.01	3.3007	5.4	(0,1,-3)
28.55	3.1265	10.2	(0,1,3)
28.81	3.0989	10.5	(1,0,3)
29.17	3.0611	10.5	(1,0,-4)
29.37	3.0415	10.2	(0,1,-4)
31.26	2.8616	4.9	(0,1,4)
31.56	2.8351	3.6	(1,0,4)
31.83	2.8118	11.6	(0,0,7)
31.99	2.7980	2.6	(1,0,-5)
32.22	2.7780	1.8	(0,1,-5)
34.38	2.6085	10.1	(1,1,-1)
34.48	2.6011	10.2	(1,-1,0)
34.55	2.5963	3.8	(1,1,0)
34.74	2.5826	3.1	(1,-1,-1)
34.83	2.5756	1.3	(1,1,-2)
34.85	2.5748	1.8	(1,-1,1)
36.52	2.4604	2.6	(0,0,8)
39.06	2.3062	1.1	(0,1,-7)

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Energy Properties

Formation Energy/atom

-1.12683

eV/atom

Energy/atom

-5.56218

eV/atom

Energy above Hull

0.4107

eV/atom

Uncorrected Energy

-4.7097

eV/atom

Volume/atom

15.72

Å³

c/a Ratio

5.3747

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.2539

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.588

Element Family

Metalloid-Nonmetal

Solute Fraction

0.412

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1218

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3265

J/mol·K

Ω Parameter

5.2440

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.937%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9762

smaller = more stable mixing

VEC

4.706

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.930

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8092

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachogb aaaegiul

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046591

Reference Citation

The crystal structure and related material properties of Ba2Tl2Ni3O10 were obtained from the Materials Project database (MP-ID: mp-1046591, 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_Ba2Tl2Ni3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68127000
_cell_length_b   3.68817424
_cell_length_c   19.78587564
_cell_angle_alpha   93.64294293
_cell_angle_beta   94.58368503
_cell_angle_gamma   89.81491571
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Tl2Ni3O10
_chemical_formula_sum   'Ba2 Tl2 Ni3 O10'
_cell_volume   267.23538216
_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  0.10362400  0.16675900  0.28053100  1.0
  Ba  Ba1  1  0.80400000  0.82585700  0.71872500  1.0
  Tl  Tl2  1  0.68094300  0.72440400  0.43792100  1.0
  Tl  Tl3  1  0.23664500  0.26802700  0.56122400  1.0
  Ni  Ni4  1  0.34821200  0.36523700  0.83574700  1.0
  Ni  Ni5  1  0.54807300  0.62560200  0.16347900  1.0
  Ni  Ni6  1  0.41091700  0.52431700  0.99982300  1.0
  O  O7  1  0.34214800  0.85948000  0.81735400  1.0
  O  O8  1  0.28477200  0.30611400  0.66409300  1.0
  O  O9  1  0.84187500  0.36074400  0.81922900  1.0
  O  O10  1  0.76534700  0.76269600  0.54450700  1.0
  O  O11  1  0.90985800  0.52468500  0.00416600  1.0
  O  O12  1  0.05529000  0.63221700  0.18150200  1.0
  O  O13  1  0.63376100  0.68715600  0.33504800  1.0
  O  O14  1  0.55589700  0.13129100  0.18043900  1.0
  O  O15  1  0.22656200  0.23193900  0.45455900  1.0
  O  O16  1  0.40253900  0.02217800  0.99470600  1.0

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