Ba2Ca2Tl2Ni3O10

高熵材料 HEA

MP-ID: mp-1046512 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Ca2Tl2Ni3O10

MP-ID

mp-1046512

Elements

Sites

Density

6.4923

g/cm³

Volume

281.26

Å³

Cell a

3.8518

Cell b

3.9090

Cell c

18.8685

α Angle

95.78

β Angle

95.66

γ Angle

89.98

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
4.73	18.6801	100.0	(0,0,1)
9.47	9.3400	3.7	(0,0,2)
14.22	6.2267	2.9	(0,0,3)
19.00	4.6700	3.9	(0,0,4)
25.69	3.4678	7.8	(0,1,2)
25.75	3.4594	9.1	(0,1,-3)
25.99	3.4285	6.0	(1,0,2)
26.06	3.4188	9.9	(1,0,-3)
28.26	3.1580	22.4	(0,1,3)
28.34	3.1492	23.2	(0,1,-4)
28.53	3.1285	20.2	(1,0,3)
28.63	3.1182	22.7	(1,0,-4)
28.67	3.1133	1.2	(0,0,6)
31.39	2.8500	13.3	(0,1,4)
31.48	2.8416	10.7	(0,1,-5)
31.63	2.8284	14.7	(1,0,4)
31.75	2.8187	8.3	(1,0,-5)
32.63	2.7442	32.7	(1,1,-1)
32.65	2.7431	33.3	(1,-1,0)
32.97	2.7168	6.9	(1,1,0)
33.00	2.7141	5.4	(1,-1,1)
33.01	2.7138	3.2	(1,-1,-1)
33.01	2.7133	2.2	(1,1,-2)
33.58	2.6686	20.3	(0,0,7)

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Energy Properties

Formation Energy/atom

-1.84286

eV/atom

Energy/atom

-6.02244

eV/atom

Energy above Hull

0.1685

eV/atom

Uncorrected Energy

-5.2597

eV/atom

Volume/atom

14.80

Å³

c/a Ratio

4.8986

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1149

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000410

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

3.2015

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.939%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0540

smaller = more stable mixing

VEC

4.421

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.036

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachodg aaacymgy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046512

Reference Citation

The crystal structure and related material properties of Ba2Ca2Tl2Ni3O10 were obtained from the Materials Project database (MP-ID: mp-1046512, 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_Ba2Ca2Tl2Ni3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85180000
_cell_length_b   3.90897733
_cell_length_c   18.86846139
_cell_angle_alpha   95.77984540
_cell_angle_beta   95.66330515
_cell_angle_gamma   89.97653336
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ca2Tl2Ni3O10
_chemical_formula_sum   'Ba2 Ca2 Tl2 Ni3 O10'
_cell_volume   281.25792088
_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  0.83593800  0.90507100  0.71880200  1.0
  Ba  Ba1  1  0.16679200  0.20464400  0.28185200  1.0
  Ca  Ca2  1  0.06312200  0.11981400  0.08779100  1.0
  Ca  Ca3  1  0.93577400  0.01377200  0.91289100  1.0
  Tl  Tl4  1  0.27798800  0.35828600  0.56287300  1.0
  Tl  Tl5  1  0.72828400  0.79987500  0.43780700  1.0
  Ni  Ni6  1  0.61259400  0.65697300  0.17232700  1.0
  Ni  Ni7  1  0.38761900  0.46615700  0.82888800  1.0
  Ni  Ni8  1  0.49104200  0.57556300  0.00185100  1.0
  O  O9  1  0.11518600  0.65868300  0.17737800  1.0
  O  O10  1  0.68694500  0.71643300  0.32714400  1.0
  O  O11  1  0.60945300  0.15503200  0.16869500  1.0
  O  O12  1  0.23332300  0.18048700  0.45161300  1.0
  O  O13  1  0.48124800  0.07225900  0.99356800  1.0
  O  O14  1  0.38349400  0.96328200  0.82240100  1.0
  O  O15  1  0.31847900  0.37543000  0.67341800  1.0
  O  O16  1  0.88959200  0.47065100  0.83424700  1.0
  O  O17  1  0.77280500  0.72574800  0.54889900  1.0
  O  O18  1  0.99235800  0.58075300  0.00659300  1.0

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