Ba2Tl2Co3O10

高熵材料 HEA

MP-ID: mp-1046501 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2Tl2Co3O10

MP-ID

mp-1046501

Elements

Sites

Density

6.2897

g/cm³

Volume

269.35

Å³

Cell a

3.6955

Cell b

3.6970

Cell c

19.8180

α Angle

93.49

β Angle

94.69

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
4.48	19.7149	100.0	(0,0,1)
13.47	6.5716	1.1	(0,0,3)
18.00	4.9287	3.3	(0,0,4)
26.30	3.3887	2.1	(0,1,2)
26.52	3.3611	2.8	(1,0,2)
26.76	3.3313	3.7	(1,0,-3)
26.98	3.3048	4.7	(0,1,-3)
28.45	3.1369	9.0	(0,1,3)
28.74	3.1063	9.6	(1,0,3)
29.05	3.0734	9.6	(1,0,-4)
29.34	3.0444	9.2	(0,1,-4)
31.15	2.8711	5.0	(0,1,4)
31.49	2.8409	3.7	(1,0,4)
31.77	2.8164	10.2	(0,0,7)
31.86	2.8087	2.7	(1,0,-5)
32.20	2.7802	2.0	(0,1,-5)
34.31	2.6134	9.3	(1,-1,0)
34.33	2.6123	9.1	(1,1,-1)
34.49	2.6003	3.7	(1,1,0)
34.55	2.5958	3.0	(1,-1,-1)
34.69	2.5857	1.8	(1,-1,1)
34.78	2.5792	1.3	(1,1,-2)
36.46	2.4644	2.9	(0,0,8)
46.68	1.9458	2.7	(1,1,6)

Get direct link

Energy Properties

Formation Energy/atom

-1.36589

eV/atom

Energy/atom

-6.04005

eV/atom

Energy above Hull

0.3120

eV/atom

Uncorrected Energy

-5.3469

eV/atom

Volume/atom

15.84

Å³

c/a Ratio

5.3628

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.4244

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038700

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

3.8326

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.910%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9803

smaller = more stable mixing

VEC

4.529

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.289

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8092

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachoco aaaczvmi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046501

Reference Citation

The crystal structure and related material properties of Ba2Tl2Co3O10 were obtained from the Materials Project database (MP-ID: mp-1046501, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ba2Tl2Co3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69548200
_cell_length_b   3.69698200
_cell_length_c   19.81796590
_cell_angle_alpha   93.48593668
_cell_angle_beta   94.68712156
_cell_angle_gamma   90.00164279
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Tl2Co3O10
_chemical_formula_sum   'Ba2 Tl2 Co3 O10'
_cell_volume   269.34748067
_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  0.10706200  0.16751600  0.28218200  1.0
  Ba  Ba1  1  0.80273500  0.82403800  0.71684700  1.0
  Tl  Tl2  1  0.67839100  0.72483900  0.43798200  1.0
  Tl  Tl3  1  0.23417400  0.26866700  0.56101500  1.0
  Co  Co4  1  0.35161200  0.36366800  0.83254700  1.0
  Co  Co5  1  0.55237700  0.62862000  0.16889300  1.0
  Co  Co6  1  0.40704800  0.52484000  0.00033400  1.0
  O  O7  1  0.34455400  0.85666400  0.81755100  1.0
  O  O8  1  0.28380800  0.30610900  0.66480300  1.0
  O  O9  1  0.84532500  0.35840900  0.81897400  1.0
  O  O10  1  0.76079500  0.76222200  0.54515200  1.0
  O  O11  1  0.90901800  0.52863200  0.00436300  1.0
  O  O12  1  0.06127700  0.63428800  0.18656300  1.0
  O  O13  1  0.63425500  0.68630700  0.33431700  1.0
  O  O14  1  0.55463900  0.13015000  0.17390100  1.0
  O  O15  1  0.22016700  0.23022400  0.45363200  1.0
  O  O16  1  0.40322700  0.02351200  0.99399600  1.0

Get direct link