Ba2Mg2Tl2Ni3O10

高熵材料 HEA

MP-ID: mp-1046522 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Mg2Tl2Ni3O10

MP-ID

mp-1046522

Elements

Sites

Density

6.4373

g/cm³

Volume

275.53

Å³

Cell a

3.6489

Cell b

3.7338

Cell c

20.3846

α Angle

95.13

β Angle

95.05

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
4.37	20.2236	100.0	(0,0,1)
8.74	10.1118	5.6	(0,0,2)
13.13	6.7412	1.7	(0,0,3)
17.54	5.0559	1.7	(0,0,4)
26.27	3.3928	5.6	(0,1,2)
26.31	3.3873	4.0	(0,1,-3)
26.79	3.3281	4.1	(1,0,2)
26.82	3.3242	5.0	(1,0,-3)
28.43	3.1391	15.6	(0,1,3)
28.49	3.1329	14.9	(0,1,-4)
28.92	3.0874	14.7	(1,0,3)
28.96	3.0830	14.8	(1,0,-4)
30.95	2.8891	15.1	(0,0,7)
31.11	2.8749	5.2	(0,1,4)
31.18	2.8689	6.9	(0,1,-5)
31.56	2.8349	6.3	(1,0,4)
31.61	2.8306	5.5	(1,0,-5)
34.36	2.6096	17.0	(1,1,-1)
34.36	2.6096	16.9	(1,-1,0)
34.65	2.5890	2.7	(1,1,0)
34.66	2.5883	2.1	(1,-1,-1)
34.66	2.5881	3.8	(1,-1,1)
34.67	2.5873	3.0	(1,1,-2)
35.51	2.5280	4.3	(0,0,8)

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Energy Properties

Formation Energy/atom

-1.78992

eV/atom

Energy/atom

-5.93001

eV/atom

Energy above Hull

0.1681

eV/atom

Uncorrected Energy

-5.1672

eV/atom

Volume/atom

14.50

Å³

c/a Ratio

5.5865

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0308

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021890

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

5.4659

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.692%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0116

smaller = more stable mixing

VEC

4.421

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.151

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachods aaaczzgn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046522

Reference Citation

The crystal structure and related material properties of Ba2Mg2Tl2Ni3O10 were obtained from the Materials Project database (MP-ID: mp-1046522, 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_Ba2Mg2Tl2Ni3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64887600
_cell_length_b   3.73375600
_cell_length_c   20.38461740
_cell_angle_alpha   95.13251308
_cell_angle_beta   95.04598465
_cell_angle_gamma   89.99969309
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Mg2Tl2Ni3O10
_chemical_formula_sum   'Ba2 Mg2 Tl2 Ni3 O10'
_cell_volume   275.52609193
_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  0.89593500  0.87192100  0.71533000  1.0
  Ba  Ba1  1  0.19742100  0.13268400  0.28681400  1.0
  Mg  Mg2  1  0.11409600  0.03602700  0.08810000  1.0
  Mg  Mg3  1  0.01798900  0.96822700  0.91713100  1.0
  Tl  Tl4  1  0.32701200  0.28280000  0.55940100  1.0
  Tl  Tl5  1  0.77179600  0.71556500  0.43935700  1.0
  Ni  Ni6  1  0.64510300  0.56761300  0.15968100  1.0
  Ni  Ni7  1  0.47583800  0.43554300  0.84406600  1.0
  Ni  Ni8  1  0.57134100  0.50321600  0.00513100  1.0
  O  O9  1  0.65672200  0.08658400  0.19787700  1.0
  O  O10  1  0.71794900  0.65887500  0.33765800  1.0
  O  O11  1  0.12791800  0.55394800  0.12504900  1.0
  O  O12  1  0.24179200  0.22620400  0.45460500  1.0
  O  O13  1  0.04762900  0.48803400  0.95918100  1.0
  O  O14  1  0.95502900  0.41548900  0.80070600  1.0
  O  O15  1  0.36560000  0.34100600  0.66035300  1.0
  O  O16  1  0.49660200  0.95031900  0.87428400  1.0
  O  O17  1  0.78291800  0.77255800  0.54366000  1.0
  O  O18  1  0.59022300  0.02038600  0.04065300  1.0

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