Ba2Ca2Tl2Co3O10

高熵材料 HEA

MP-ID: mp-1046474 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Ca2Tl2Co3O10

MP-ID

mp-1046474

Elements

Sites

Density

6.4618

g/cm³

Volume

282.77

Å³

Cell a

3.9025

Cell b

3.9334

Cell c

18.6247

α Angle

95.92

β Angle

95.86

γ Angle

90.95

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
4.80	18.4240	100.0	(0,0,1)
9.60	9.2120	3.2	(0,0,2)
14.42	6.1413	1.9	(0,0,3)
19.27	4.6060	2.7	(0,0,4)
25.67	3.4707	7.9	(0,1,2)
25.68	3.4688	7.0	(0,1,-3)
25.83	3.4498	5.7	(1,0,2)
25.85	3.4471	8.1	(1,0,-3)
28.32	3.1517	20.6	(0,1,3)
28.34	3.1496	19.9	(0,1,-4)
28.46	3.1361	18.6	(1,0,3)
28.49	3.1332	20.3	(1,0,-4)
31.53	2.8372	11.6	(0,1,4)
31.55	2.8353	12.9	(0,1,-5)
31.66	2.8260	13.7	(1,0,4)
31.69	2.8233	9.7	(1,0,-5)
32.04	2.7932	30.7	(1,-1,0)
32.42	2.7617	5.8	(1,-1,1)
32.42	2.7616	3.0	(1,-1,-1)
32.59	2.7473	29.8	(1,1,-1)
32.96	2.7177	4.8	(1,1,0)
32.97	2.7168	3.5	(1,1,-2)
34.06	2.6320	18.6	(0,0,7)
35.18	2.5510	1.8	(0,1,5)

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Energy Properties

Formation Energy/atom

-1.97850

eV/atom

Energy/atom

-6.37176

eV/atom

Energy above Hull

0.0580

eV/atom

Uncorrected Energy

-5.7516

eV/atom

Volume/atom

14.88

Å³

c/a Ratio

4.7725

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.4584

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029910

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

5.7314

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.891%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0566

smaller = more stable mixing

VEC

4.263

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.150

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8327

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachobp aaadajmb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046474

Reference Citation

The crystal structure and related material properties of Ba2Ca2Tl2Co3O10 were obtained from the Materials Project database (MP-ID: mp-1046474, 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_Ba2Ca2Tl2Co3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90250200
_cell_length_b   3.93341803
_cell_length_c   18.62464678
_cell_angle_alpha   95.92438308
_cell_angle_beta   95.85879194
_cell_angle_gamma   90.94943835
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ca2Tl2Co3O10
_chemical_formula_sum   'Ba2 Ca2 Tl2 Co3 O10'
_cell_volume   282.77302755
_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  0.15798500  0.19380400  0.28442700  1.0
  Ba  Ba1  1  0.84093500  0.92002600  0.71459800  1.0
  Ca  Ca2  1  0.94560400  0.02440100  0.90963100  1.0
  Ca  Ca3  1  0.06045900  0.10517500  0.08949900  1.0
  Tl  Tl4  1  0.71846400  0.81606400  0.43666500  1.0
  Tl  Tl5  1  0.27174200  0.38175000  0.56205300  1.0
  Co  Co6  1  0.39759400  0.48101000  0.82648800  1.0
  Co  Co7  1  0.60514800  0.64215700  0.17259000  1.0
  Co  Co8  1  0.50451500  0.56733000  0.99967500  1.0
  O  O9  1  0.89840200  0.48243700  0.82826600  1.0
  O  O10  1  0.32306100  0.38843900  0.67653200  1.0
  O  O11  1  0.39850700  0.98223100  0.82834600  1.0
  O  O12  1  0.77208900  0.71894700  0.54991300  1.0
  O  O13  1  0.50532500  0.06786000  0.99997600  1.0
  O  O14  1  0.60472200  0.14121900  0.17107800  1.0
  O  O15  1  0.67466900  0.70156400  0.32244300  1.0
  O  O16  1  0.10463700  0.64165100  0.17052500  1.0
  O  O17  1  0.22924000  0.16598300  0.44899400  1.0
  O  O18  1  0.00486500  0.56782400  0.99926500  1.0

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